Professor Dr. P. Botschwina

VERÖFFENTLICHUNGEN

2015

221. B. Schröder, P. Sebald, C. Stein, O. Weser, and P. Botschwina †

Challenging high-level ab initio rovibrational spectroscopy: The nitrous oxide molecule,

Z. Phys. Chem. 229, 1663-1690 (2015).

220. C. Stein, O. Weser, B. Schröder, and P. Botschwina †

High-level theoretical spectroscopic parameters for three ions of astrochemical interest,

Mol. Phys. 113, 2169-2178 (2015).

219. B. Schröder, O. Weser, P. Sebald, and P. Botschwina †

Theoretical rovibrational spectroscopy beyond fc-CCSD(T): the cation CNC⁺,

Mol. Phys. 113, 1914-1923 (2015).

218. C. Stein, R. Oswald, P. Botschwina †, and K. A. Peterson

Accurate calculation of the dissociation energy of the highly anharmonic system ClHCl^-,

J. Phys. Chem. A 119, 5158-5164 (2015).

217. P. Botschwina †, A. Bargholz, P. Sebald, C. Stein, B. Schröder, and R. Oswald

Theoretical rovibrational spectroscopy of NO₂⁺ isotopologues up to hight J,

J. Mol. Spectrosc. 311, 12-18 (2015).

2014

216. P. Botschwina, P. Sebald, B. Schröder, A. Bargholz, K. Kawaguchi, and T. Amano

Rovibrational states of HBF⁺ isotopologues: Theory and experiment,

J. Mol. Spectrosc. 302, 3-8 (2014).

215. P. Botschwina, C. Stein, P. Sebald, B. Schröder, and R. Oswald

Strong theoretical support of the assignment of B11244 to l-C₃H⁺,

Astrophys. J. 787, 72 (2014).

2013

214. P. Sebald, C. Stein, R. Oswald, and P. Botschwina

Rotational states of N₃^- and CO₂ up to high J: a theoretical study beyond fc-CCSD(T),

J. Phys. Chem. A 117, 13806-13814 (2013).

213. C. Stein, R. Oswald, P. Sebald, P. Botschwina, H. Stoll, and K. A. Peterson

Accurate bond dissociation energies (D₀) for FHF^- isotopologues,

Mol. Phys. 111, 2647-2652 (2013).

212. P. Sebald, A. Bargholz, R. Oswald, C. Stein, and P. Botschwina

FHF⁻ Isotopologues: Highly Anharmonic Hydrogen-Bonded Systems with Strong Coriolis Interaction,

J. Phys. Chem. A 117, 9695-9703 (2013).

211. P. Sebald, R. Oswald, P. Botschwina, and K. Kawaguchi

Rovibrational states of ClHCl^- isotopologues up to high J: a joint theoretical and spectroscopic investigation,

Phys. Chem. Chem. Phys. 15, 6737 (2013).

210. A. Bargholz, R. Oswald, and P. Botschwina

Spectroscopic and thermochemical properties of the c-C₆H₇ radical: a high-level theoretical study,

J. Chem. Phys. 138, 014307 (2013).

2012

209. P. Botschwina and R. Oswald

Complexes of type × L (L = N₂ and CO₂) studied by explicitly correlated coupled cluster theory,

J. Chem. Phys. 136, 204301 (2012).

208. P. Botschwina and R. Oswald

The fulvenallenyl cation () and its complex with an argon atom: results of high-level

quantum-chemical calculations,

J. Phys. Chem. A 116, 3448 (2012).

2011

207. P. Botschwina and R. Oswald

Explicitly correlated coupled cluster calculations for the benzenium ion () and its complexes with Ne and Ar

J. Chem. Phys. A 115, 13664 (2011)

206. P. Botschwina, R. Oswald, and O. Dopfer

Weak interactions in ion-molecule complexes of C₃H₃⁺ isomers: Competition between H‑bound and C-bound

structures in c-C₃H₃⁺ × L and H₂CCCH⁺ × L (L = Ne, Ar, N₂, CO₂ and O₂)

Phys. Chem. Chem. Phys. 13, 14163 (2011)

205. P. Botschwina, R. Oswald, and G. Rauhut

Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H⁺) and related species

Phys. Chem. Chem. Phys. 13, 7921 (2011)

204. P. Botschwina and R. Oswald

On the equilibrium structures of the complexes H₂C₃H⁺ × Ar and c-C₃H₃⁺ × Ar: results of explicitly correlated coupled cluster calculations

J. Chem. Phys. 134, 044305 (2011)

2010

203. P. Botschwina and R. Oswald

Calculated photoelectron spectra of isotopomers of the propargyl radical (H₂C₃H): an explicitly correlated coupled cluster study

Chem. Phys. 378, 4 (2010)

202. P. Botschwina and R. Oswald

Explicitly correlated coupled cluster calculations for propadienylidene (H₂CCC)

J. Phys. Chem. A 114, 9782 (2010)

201. B. K. Cunha de Miranda, C. Alcaraz, M. Elhanine, B. Noller, P. Hemberger, I. Fischer, G. Garcia,

H. Soldi-Lose, B. Gans, L. A. Vieira Mendes, S. Boyé-Péronne, S. Douin, J. Zabka, and P. Botschwina

Threshold photoelectron spectroscopy of the methyl radical isotopomers, CH₃, CH₂D, CHD₂ and CD₃:

Synergy between VUV synchrotron radiation experiments and explicitly correlated coupled cluster calculations

J. Phys. Chem. A 114, 4818 (2010)

200. P. Botschwina and R. Oswald

A CCSD(T)-F12a study of reactions of interstellar anions C_2nH^- (n = 2–4) with HCCH

J. Phys. Chem. A 114, 4875 (2010)

199. P. Sebald, H. Vennekate, R. Oswald, P. Botschwina, and H. Stoll

A theoretical study of ZnH₂, a case of very strong Darling-Dennison resonance

Mol. Phys. 108, 487 (2010)

2009

198. P. Sebald , R. Oswald, P. Botschwina, H. Stoll, and D. Figgen
Accurate potential energy surface and calculated spectroscopic properties for CdH₂ isotopomers
J. Phys. Chem. A 113,11772 (2009)

197. P. Botschwina, R. Oswald, G. Knizia, and H.-J. Werner
High-level calculations for astrochemically relevant polyynes (HC_2nH), their isomers (C_2nH₂) and their anions (C_2nH^-)
Z. Phys. Chem. 223, 447 (2009)

196. P. Botschwina and R. Oswald
Calculated spectroscopic properties for C₁₂H^- and HC₁₁N, molecules of astrochemical interest
J. Mol. Spectrosc. 254, 47 (2009)

2008

195. P. Botschwina and R. Oswald
Coupled cluster calculations for (potential) interstellar anions: the C_2nH^- series (n = 2-6)
Int. J. Mass Spectrom. 277, 180 (2008)

194. P. Botschwina and R. Oswald
Carbon chains of type C_2n+1N^- (n = 2-6): A theoretical study of potential interstellar anions
J. Chem. Phys. 129, 044305 (2008)

193. R. Kołos, M. Gronowski, and P. Botschwina
Matrix isolation IR spectroscopic and ab initio studies of C₃N^– and related species
J. Chem. Phys. 128, 154305 (2008)

2007

192. I. S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll, and P. Schwerdtfeger
Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kⁿ-NH₃ to Frⁿ-NH₃ (n=0,+1)
J. Chem. Phys. 127, 104313 (2007)

191. P. Botschwina
A coupled cluster study of the linear carbon chains C_2n+1 (n=5-9)
J. Phys. Chem. A 111, 7431 (2007)

190. P. Botschwina, P. Sebald, D. Figgen, and H. Stoll
Calculated spectroscopic properties of HgH₂
Mol. Phys. 105, 1193 (2007)

189. P. Botschwina, R. Oswald, and V. Dyczmons
The proton-bound complex Cl^- ^... H-CCl₃ : a high-level theoretical study
Int. J. Mass Spectrom. 267, 308 (2007)

2006

188. H. Verbraak, M. Snels, P. Botschwina, and H. Linnartz
Fermi interaction between the ν₁ and the ν₂+4ν_s bands of Ar ^... DN₂⁺
J. Chem. Phys. 124, 224315 (2006)

187. P. Botschwina
On the stretching vibrations of linear C₁₃ : a coupled cluster study
J. Mol. Struct. 795, 230 (2006)

186. M. Mladenović, P. Botschwina, and C. Puzzarini
Six-dimensional potential energy surface and rovibrational energies of the HCCN radical in the ground electronic state
J. Phys. Chem. A 110, 5520 (2006)

185. P. Botschwina and R. Oswald
On the vibrations of linear C₁₁ : a coupled cluster study
Chem. Phys. 325, 485 (2006)

184. P. Botschwina
A coupled cluster study of the IR active bending vibrations of C_2n chains (n=2-5) in their ³Σ_g^- electronic ground states
Chem. Phys. Lett. 421, 488 (2006)

183. P. Botschwina
Linear carbon chains of type SiC_nO (n = 3-8): results of coupled cluster calculations
J. Phys. Chem. A 3216, 110 (2006)

182. L. Bizzocchi, C. Degli Esposti, and P. Botschwina
Vibrationally excited states of DC₅N: millimeter-wave spectroscopy and coupled cluster calculations
J. Mol Struct. 780 - 781, 148 (2006)

2005

181. P. Botschwina
On the equilibrium structures and the IR active bending vibrations of linear C₁₃ and C₁₅: results of large-scale coupled cluster calculations
Theor. Chem. Acc. 114, 360 (2005)

180. P. Botschwina
SiCCO and CCCO: accurate equilibrium structures and spectroscopic constants
J. Mol Struct. (THEOCHEM) 724, 95 (2005)

179. P. Botschwina
Accurate equilibrium structures for small polyatomic molecules, radicals and carbenes
Mol Phys. (Invited Article) 103, 1441 (2005)

178. P. Botschwina and R. Oswald
The totally symmetric vibrations of NH₃ ^... HF and NH₃ ^... HCN: a CCSD(T) study including anharmonicity effects
Z. Phys. Chem. 219, 399 (2005)

177. C. Krekeler, M. Mladenović, and P. Botschwina
A theoretical investigation of the vibrational states of HCO₂^- and its isotopomers
Phys. Chem. Chem. Phys. 7, 882 (2005)

176. C. Emmeluth, V. Dyczmons, T. Kinzel, P. Botschwina, M. A. Suhm, and M. Yáñez
Combined jet relaxation and quantum chemical study of the pairing preferences of ethanol
Phys. Chem. Chem. Phys. 7, 991 (2005)

175. C. Degli Esposti, L. Bizzocchi, P. Botschwina, K. M. T. Yamada, G. Winnewisser, S. Thorwirth, and P. Förster
Vibrationally excited states of HC₅N: millimeter-wave spectroscopy and coupled cluster calculations
J. Mol. Spectrosc. 230, 185 (2005)

2004

174. P. Botschwina, C. Hennig, and S. Schmatz
Quantum dynamics of the complex-forming reaction Cl^- + CD₃Cl^' -> ClCD₃ + Cl^'- on a four-dimensional coupled cluster potential surface
Phys. Chem. Chem. Phys. 6, 4630 (2004)

173. K. M. T. Yamada, C. Degli Esposti, P. Botschwina, P. Förster, L. Bizzocchi, S. Thorwirth, and G. Winnewisser
Millimeter-wave spectroscopy of HC₅N in vibrationally excited states below 500 cm^-1
Astron. Astrophys. 425, 767 (2004)

172. Y. Liu, M. A. Suhm, and P. Botschwina
Supersonic jet FTIR and quantum chemical investigations of ammonia/acetylene clusters
Phys. Chem. Chem. Phys. 6, 4642 (2004)

171. O. Dopfer, R. V. Olkhov, M. Mladenović, and P. Botschwina
Intermolecular interaction in an open-shell π-bound cationic complex: IR spectrum and coupled cluster calculations for C₂H₂⁺ - Ar
J. Chem. Phys. 121, 1744 (2004)

170. L. Bizzocchi, C. Degli Esposti, and P. Botschwina
Millimeter-wave Spectroscopy of Rare Isotopomers of HC₅N and DC₅N: Determination of a Mixed Experimental-Theoretical Equilibrium Structure for Cyanobutadiyne
J. Mol. Spectrosc. 225, 145 (2004)

169. L. Bizzocchi, C. Degli Esposti, and P. Botschwina
Vibrationally excited states of NC₄P: Millimetre-wave spectroscopy and coupled cluster calculations
Phys. Chem. Chem. Phys. 6, 46 (2004)

2003

168. L. Bizzocchi, C. Degli Esposti, and P. Botschwina
Vibrationally excited states of HC₅P: Millimetre-wave spectroscopy and coupled cluster calculations
Phys. Chem. Chem. Phys. 5, 4090 (2003)

167. P. Botschwina and R. Oswald
Complexes of an argon atom with the linear anions HCC^- and HC₄^-: results of coupled cluster calculations
Chem. Phys. Lett. 377, 156 (2003)

166. A. Huckauf, W. Jäger, P. Botschwina, and R. Oswald
The Ar - HCCCN van der Waals Complex: Microwave Spectroscopy and Coupled Cluster Calculations
J. Chem. Phys. 119, 7749 (2003)

165. L. Margulès, F. Lewen, G. Winnewisser, P. Botschwina, and H. S. P. Müller
The rotational spectrum up to 1 THz and the molecular structure of thiomethylium, HCS⁺
Phys. Chem. Chem. Phys., 5, 2770 (2003)

164. P. Botschwina
Spectroscopic properties of interstellar molecules: theory and experiment
Phys. Chem. Chem. Phys. (Invited Article) 5, 3337 (2003)

163. B. Abel, J. Assmann, P. Botschwina, M. Buback, M. F. Kling, R. Oswald, S. Schmatz, J. Schroeder, and T. Witte
Experimental and Theoretical Investigations on the Ultrafast Photo-induced Decomposition of Organic Peroxides in Solution. Formation and Decarboxylation of Benzoyloxy Radicals
J. Phys. Chem. A 107, 5157 (2003)

162. L. Bizzocchi, C. Degli Esposti and P. Botschwina
Millimeter-wave spectroscopy and coupled cluster calculations for a new phosphorus-carbon chain: HC₅P
J. Chem. Phys. 119, 170 (2003)

161. J. Schmidt - Klügmann, H. Köppel, S. Schmatz, and P. Botschwina
Bilinear Jahn - Teller coupling effects in the methoxy radical: impact on photoelectron spectra and spin-orbit splittings
Chem. Phys. Lett. 369, 21 (2003)

160. P. Botschwina
Linear centrosymmetric SiC₅Si: floppy or not?
Z. Phys. Chem. 217, 177 (2003)

159. P. Botschwina and R. Oswald
Complexes of an argon atom with linear cations: results of coupled cluster calculations
J. Mol. Spectrosc. 222, 46 (2003)

2002

158. S. Schmatz, P. Botschwina, J. Hauschildt, and R. Schinke
Resonances in S_N2 reactions: Two mode quantum calculations for Cl^- + CH₃Br on a coupled cluster potential energy surface
J. Chem. Phys. 117, 9710 (2002)

157. P. Botschwina and R. Oswald
The anionic complex Cl^- ··· HCCH: results of large-scale coupled cluster calculations
J. Chem. Phys. 117, 4800 (2002)

156. P. Botschwina, M. E. Sanz, M. C. McCarthy, and P. Thaddeus
Ab initio theory and rotational spectra of linear carbon chains SiC_nS
J. Chem. Phys. 116, 10719 (2002)

155. P. Botschwina
A coupled cluster study of linear C₇: no evidence of floppiness
Chem. Phys. Lett. 354, 148 (2002)

2001

154. P. Botschwina and C. Puzzarini
CCSD(T) spectroscopic constants and an accurate equilibrium structure for HC₄F
J. Mol. Spectrosc. 208, 292 (2001)

153. P. Botschwina and R. Oswald
Coupled cluster calculations for Ar ··· HCO+
J. Mol. Struct. 599, 371 (2001)

152. B. Schäfer-Bung, B. Engels, T. R. Taylor, D. M. Neumark, P. Botschwina, and M. Peric'
Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum
J. Chem. Phys. 115, 1777 (2001)

151. P. Botschwina, T. Dutoi, M. Mladenovic', R. Oswald, S. Schmatz, and H. Stoll
Theoretical investigations of proton-bound cluster ions
Faraday Discuss. 118, 433 (2001)

150. J. Hauschildt, R. Schinke, S. Schmatz, and P. Botschwina
Unimolecular decay of the Cl^- ··· CH₃Cl complex: Influence of symmetry breaking
Phys. Chem. Chem. Phys. 12, 2275 (2001)

149. P. Botschwina and H. Stoll
The hydrogen-bonded cluster anions Br^- ··· HCCH and I^- ··· HCCH: results of coupled cluster calculations
Phys. Chem. Chem. Phys. 3, 1965 (2001)

148. S. Schmatz, P. Botschwina, J. Hauschildt, and R. Schinke
Symmetry specificity in the unimolecular decay of the Cl^- ··· CH₃ Cl complex:
Two-mode quantum calculations on a coupled-cluster [CCSD(T)] potential energy surface
J. Chem. Phys. 114, 5233 (2001)

147. P. Botschwina and R. Oswald
Linear triplet SiC₃ and SiC₅: results of coupled cluster calculations
Z. Phys. Chem. 215 , 393 (2001)

2000

146. D. Verdes, Harold Linnartz, and P. Botschwina
Spectroscopic and theoretical characterisation of the v₂ band of Ar ··· DN₂⁺
Chem. Phys. Lett. 329, 228 (2000)

145. P. Botschwina
Accurate equilibrium structures and equilibrium dipole moments for CH₃CNH⁺ and CH₃C₃NH⁺
J. Mol. Spectrosc. 203, 203 (2000)

144. V. D. Gordon, E. S. Nathan, A. J. Apponi, M. C. McCarthy, P. Thaddeus, and P. Botschwina
Structures of the linear carbides SiC₄ and SiC₆: Isotopic substitution and ab initio theory
J. Chem. Phys. 113 , 5311 (2000)

143. P. Botschwina, R. Oswald, H. Linnartz, and D. Verdes
The v₁ and v₂ bands of Ar ··· HN₂⁺: A joint theoretical/experimental study
J. Chem. Phys. 113, 2736 (2000)

142. L. Bizzocchi, C. D. Esposti and P. Botschwina
Millimeter-wave spectroscopy and coupled cluster calculations for NCCP
J. Chem. Phys. 113, 1465 (2000)

141. P. Botschwina, B. Schulz, R. Oswald, and H. Stoll
A theoretical investigation of the silicon-carbon chain molecule SiC₈
Z. Phys. Chem. 214, 797 (2000)

140. S. Schmatz, P. Botschwina, and H. Stoll
Coupled cluster calculations for the S_N2 reaction Cl^- + CH₃Br -> ClCH₃ + Br^-
Int. J. Mass Spectrom. Ion Proc. 201, 277 (2000)

139. P. Botschwina
The equilibrium structures of linear carbon clusters of type C_2n+1(n = 1-4)
Theor. Chem. Acc. 104, 160 (2000)

138. P. Botschwina, M. Horn, R. Oswald, and S. Schmatz
Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra
J. Electr. Spectr. 108, 109 (2000)

137. P. Botschwina and R. Oswald
NC₅NC: Results of coupled cluster calculations and an unusual anharmonicity effect
Chem. Phys. Lett. 319, 587 (2000)

136. L. Bizzocchi, C. Degli Esposti, and P. Botschwina
Millimeter-wave spectroscopy and coupled cluster calculations of HC₃P
Chem. Phys. Lett. 319, 411 (2000)

135. U. Höper, P. Botschwina and H. Köppel
Theoretical study of the Jahn-Teller effect in X²E CH₃O
J. Chem. Phys. 112, 4132 (2000)

134. P. Botschwina, T. Merzliak, B. Schulz, and Ä. Heyl
HC₃P: results of coupled cluster calculations
J. Mol. Struct. 517, 301 (2000)

1999

133. D. Verdes, H. Linnartz, J. P. Maier, P. Botschwina, R. Oswald, P. Rosmus, and P. J. Knowles
Spectroscopic and theoretical characterization of linear centrosymmetric $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_133.gif$
J. Chem. Phys. 111, 8400 (1999)

132. P. Botschwina
An accurate equilibrium structure and CCSD(T) spectroscopic constants for linear C₃Si₂
J. Mol. Spectrosc. 198, 192 (1999)

131. P. Botschwina and Ä. Heyl
Coupled cluster calculations for the interstellar molecule HC₃NH⁺
Mol. Phys. 97, 209 (1999)

130. A. Huckauf, A. Guarnieri, Ä. Heyl, P. Botschwina, C. Bartel, and D. Lentz
NC₃NC: a combined millimetre-wave spectroscopy and ab initio investigation
Chem. Phys. Lett. 303, 607 (1999)

1998

129. V. Dyczmons, M. Horn, P. Botschwina, and A. Meller
Equilibrium structures and chemical shifts of closo-1,5-C₂B₃H₅, C₂B₃H₃X₂ and C₂B₃X₃H₂ with X = Li, F, Cl and NH₂
J. Mol. Struct. (THEOCHEM) 431, 137 (1998)

128. M. Mladenovic', P. Botschwina, P. Sebald, and S. Carter
A theoretical study of the acetylide anion, HCC^-
Theor. Chem. Acc. 100, 134 (1998)

127. P. Botschwina
The saddle point of the nucleophilic substitution reaction Cl^- + CH₃Cl: results of large-scale coupled cluster calculations
Theor. Chem. Acc. 99, 426 (1998)

126. P. Botschwina, Ä. Heyl, W. Chen, M. C. McCarthy, J.-U. Grabow, M. J. Travers, and P. Thaddeus
The isocyanopolyynes HC₄NC and HC₆NC: microwave spectra and ab initio calculations
J. Chem. Phys. 109, 3108 (1998)

125. C. Bartel, P. Botschwina, H. Bürger, A. Guarnieri, Ä. Heyl, A. Huckauf, D. Lentz, T. Merzliak, and E. B. Mkadmi
Cyanisocyanacetylen, $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_125.gif$
Angew. Chem. 110, 3036 (1998); Angew. Chem. Int. Ed. 37, 2879 (1998)

124. I. K. Ahmad, H. Ozeki, S. Saito, and P. Botschwina
A new phosphorous bearing derivative of the methyl radical, CH₂CP, studied by microwave spectroscopy and ab initio calculation
J. Chem. Phys. 109, 4252 (1998)

1997

123. Ä. Heyl and P. Botschwina
Coupled cluster calculations for HC₉NH⁺, a cation of interest to astrochemistry
J. Chem. Phys. 107, 9702 (1997)

122. P. Botschwina
An accurate equilibrium geometry for linear $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_122.gif$
J. Mol. Spectrosc. 186, 203 (1997)

121. P. Botschwina and S. Schmatz
Coupled cluster calculations for three low-lying doublet states of linear C₁₀^-
Chem. Phys. 225, 131 (1997)

120. P. Botschwina and Horn
Accurate equilibrium structure and electric dipole moment of HC₉N: predictions on the basis of large-scale coupled cluster calculations
J. Mol. Spectrosc. 185, 191 (1997)

119. P. Botschwina, M. Horn, K. Markey, and R. Oswald
Coupled Cluster calculations for HC₇N, HC₇NH⁺ and C₇N, molecules of interest to astrochemistry
Mol. Phys. 92, 381 (1997)

118. P. Botschwina, M. Horn, M. Matuschewski, and P. Sebald
Hydrogen cyanide: theory and experiment
J. Mol. Struct. (THEOCHEM) 400, 119 (1997)

117. P. Botschwina, Ä. Heyl, M. Oswald, and T. Hirano
Ab initio anharmonic force fields and spectroscopic properties for HC₅N and HC₅NH⁺, molecules of interest to astrochemistry
Spectrochim. Acta A53, 1079 (1997)

116. P. Botschwina, M. Horn, S. Seeger, and R. Oswald
Stationary points of the potential surface for the reaction F^- + CH₃Cl -> FCH₃ + Cl^-: results of large-scale coupled cluster calculations
Ber. Bunsenges. Phys. Chem. 101, 387 (1997)

115. P. Botschwina and M. Horn
Accurate vibrational frequencies and the barrier height for hydrogen transfer in HOO^-
J. Mol. Spectrosc. 181, 452 (1997)

1996

114. P. Botschwina
The two lowest electronic states of C₅N: results of coupled cluster calculations
Chem. Phys. Lett. 259, 627 (1996)

113. P. Botschwina
On the out-of-plane bending potentials of H₂CCCC and H₂CCC
J. Mol. Spectrosc. 179, 343 (1996)

112. B. Schulz and P. Botschwina
Ab initio calculation for propyne and the hydrogen-bonded complex $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_112.gif$
Mol. Phys. 89, 1553 (1996)

111. P. Botschwina and S. Schmatz
Introduction and applications of ab initio methods in: The structure, energetics and dynamics of organic ions eds. T. Baer, C. Y. Ng and I. Powis, Wiley, Chichester (1996)

110. M. Horn, S. Seeger, R. Oswald, and P. Botschwina
Calculated vibrational structure of the first band of the photoelectron spectrum of HO₂^- and the electron affinity of HO₂
Z. Phys. D 36, 293 (1996)

109. J. Flügge and P. Botschwina
Theoretical investigation of small complexes: Li₍₂₎⁽⁺⁾··· NH₃, H₂O ··· Li⁽⁺⁾ in: Structure and Dynamics of Clusters
eds. T. Kondow, K. Kaya and A. Terasaki, University Academic Press, Tokyo (1996)

1995

108. M. C. McCarthy, C. A. Gottlieb, P. Thaddeus, M. Horn, and P. Botschwina
Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory
J. Chem. Phys. 103, 7820 (1995)

107. S. Schmatz and P. Botschwina
Coupled cluster calculations for linear $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_107.gif$
Chem. Phys. Lett. 245, 136 (1995)

106. S. Schmatz and P. Botschwina
Large-scale coupled cluster calculations for the linear carbon anions C₃^-, C₄^-, C₇^- and C₁₀^-
Int. J. Mass. Spectrom. Ion Proc. 149/150, 621 (1995)

105. B. Schulz and P. Botschwina
Calculated spectroscopic properties for NH₃··· HC₄H
Chem. Phys. Lett. 243, 378 (1995)

104. M. Horn, M. Oswald, R. Oswald, and P. Botschwina
Calculated vibrational structure of the photoelectron spectra of free radicals
Ber. Bunsenges. Phys. Chem. 99, 323 (1995)

103. P. Botschwina, J. Flügge and P. Sebald
A theoretical investigation of C₅O
J. Phys.Chem. 99, 9755 (1995)

102. P. Botschwina, S. Seeger, M. Mladenovic', B. Schulz, M. Horn, S. Schmatz, J. Flügge, and R. Oswald
Quantum-chemical investigations of small molecular anions
Int. Rev. Phys. Chem. 169, 14 (1995)

101. S. Schmatz and P. Botschwina
A theoretical investigation of four electronic states of C₆^- and the ground state of linear C₆
Chem. Phys. Lett. 235, 5 (1995)

100. P. Botschwina, R. Oswald, J. Flügge, and M. Horn
A theoretical investigation of the propargyl radical and its cation
Z. Phys. Chem. 188, 29 (1995)

99. M. Oswald and P. Botschwina
The equilibrium geometry and some spectroscopic constants of H₂C₄, a molecule of interest to astrochemistry
J. Mol. Spectrosc. 169, 181 (1995)

98. P. Botschwina, B. Schulz, M. Horn, and M. Matuschewski
Ab initio calculation of high overtone stretching vibrational transitions for linear molecules
Chem. Phys. 190, 345 (1995)

1994

97. M. Horn and P. Botschwina
An ab initio calculation of the vibrational structure of the first band of the photoelectron spectrum of CCl₃
Chem Phys. Lett. 228, 259 (1994)

96. P. Botschwina
Large-scale ab initio calculations of spectroscopic constants for CNCN
Chem. Phys. Lett. 225, 480 (1994)

95. M. Mladenovic', S. Schmatz, and P. Botschwina
Large-scale ab initio calculations for C₃
J. Chem. Phys. 101, 5891 (1994)

94. P. Botschwina
The equilibrium geometry and some spectroscopic constants of C₅ from large-scale ab initio calculations
J. Chem. Phys. 101, 853 (1994)

93. P. Botschwina and S. Seeger
A “Bernstein-McKean-Duncan” plot and the equilibrium geometry of monofluoroacetylene
J. Mol. Struct. 320, 243 (1994)

92. M. Oswald, P. Botschwina, and J. Flügge
The equilibrium geometry of H₂BF and H₂BCl
J. Mol. Struct. 320, 227 (1994)

91. P. Botschwina, S. Seeger, M. Horn, J. Flügge, M. Oswald, M. Mladenovic', U. Höper, R. Oswald, and E. Schick
Quantum-chemical calculations on molecules of astrochemical interest, Proceedings of the Meeting on “Physical Chemistry of Molecules and Grains in Space”

(Mont Sainte-Odile, September 6-10, 1993), American Institute of Physics, New York, 1994

90. S. Seeger, P. Botschwina, J. Flügge, H. P. Reisenauer, and G. Maier
C₃S: a molecule of interest to interstellar cloud chemistry
J. Mol. Struct. 303, 213 (1994)

89. P. Botschwina, Ä. Heyl, M. Horn, and J. Flügge
Calculated spectroscopic constants and the equilibrium geometry of HCNH⁺
J. Mol. Spectrosc. 163, 127 (1994)

88. A. M. Smith, V. E. Bondybey, M. Horn, and P. Botschwina
Identification of combination and overtone bands in the matrix infrared spectrum of NC₃NC
J. Chem. Phys. 100, 765 (1994)

87. M. Horn, P. Botschwina and J. Flügge
A theoretical investigation of NC₃NC
Theoret. Chim. Acta 88, 1 (1994)

1993

86. M. Horn, P. Botschwina, and J. Flügge
Calculated spectroscopic constants and the equilibrium goemetry of HCCCl
J. Chem. Soc. Faraday Trans. II 89, 3669 (1993)

85. P. Botschwina
The equilibrium geometry and spectroscopic constants of cyanogen calculated by the single, double, and perturbative triple excitation coupled-cluster method
J. Chem. Phys. 99, 6217 (1993)

84. P. Botschwina, S. Seeger, and J. Flügge
On the bending vibration of NH₂^-: an ab initio study
J. Chem. Phys. 99, 8349 (1993)

83. P. Botschwina M. Oswald, J. Flügge, Ä. Heyl and R. Oswald
Ab initio spectroscopic constants and the equilibrium geometry of HCCF
Chem. Phys. Lett. 209, 117; 215, 681 (1993)

82. P. Botschwina, E. Schick, and M. Horn
The barrier height to dissociation in the $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_82.gif$ state of the methyl radical
J. Chem. Phys. 98, 9215 (1993)

81. C. A. Gottlieb, T. C. Killian, P.Thaddeus, P. Botschwina, J. Flügge, and M. Oswald
Structure of propadienylidene, H₂CCC
J. Chem. Phys. 98, 4478 (1993)

80. P. Botschwina, M. Horn, J. Flügge, and S. Seeger
Ab initio calculations on molecules of interest to interstellar cloud chemistry
J. Chem. Soc. Faraday Trans. II 89, 2219 (1993)

79. P. Botschwina, J. Flügge, and S. Seeger
The equilibrium geometry of HNCCN⁺
J. Mol. Spectrosc. 157, 494 (1993)

78. P. Botschwina, M. Horn, S. Seeger, and J. Flügge
The equilibrium geometry of HC₃N
Mol. Phys. 78, 191 (1993)

1992

77. A. Spielfiedel, N. Feautrier, C. Cossart-Magos, G. Chambaud, P. Rosmus, H.-J. Werner, and P. Botschwina
Bent valence excited states of CO₂
J. Chem. Phys. 97, 8382 (1992)

76. M. Horn, P. Botschwina, and R. Oswald
A theoretical investigation of the two lowest electronic states of HC₂NC⁺
Chem. Phys. Lett. 199, 475 (1992)

75. P. Botschwina, M. Horn, S. Seeger, and J. Flügge
A theoretical investigation of HC₂NC and HNC₃
Chem. Phys. Lett. 195, 427; erratum Chem. Phys. Lett. 200, 200 (1992)

74. P. Botschwina, M. Oswald, and P. Sebald
The equilibrium geometry of HOSi⁺
J. Mol. Spectrosc. 155, 360 (1992)

73. L. Zanathy, H. Bock, D. Lentz, D. Preugschat, and P. Botschwina
Generation, isolation and photoelectron spectrum of HCCNC
J. Chem. Soc., Chem. Comm. 5, 403 (1992)

72. P. Botschwina, P. Sebald, M. Bogey, C. Demuynck, and J. L. Destombes
The Millimeter Wave Spectra of FN₂⁺ and FCO⁺ and ab initio calculations for FCN, FCO⁺, FN₂⁺, and FNC
J. Mol. Spectrosc. 153, 255 (1992)

71. P. Botschwina and M. Oswald
Ab initio calculation of the vibrational frequencies and the equilibrium geometry of SiH₃⁺
J. Chem. Phys. 96, 4044 (1992)

1991

70. P. Botschwina, M. Tommek, P. Sebald, M. Bogey, C. Demuynck, J. L. Destombes, and A. Walters
The equilibrium geometry of HNSi
J. Chem. Phys. 95, 7769 (1991)

69. P. Botschwina and H. P. Reisenauer
C₃O: Ab initio calculations and matrix IR spectra
Chem. Phys. Lett. 183, 217 (1991)

68. P. Botschwina
Ab initio calculations on HC₅⁺, a cation of interest to astrochemistry
J. Chem. Phys. 95, 4360 (1991)

67. P. Botschwina and J. Flügge
Ab initio vibration-rotation coupling constants and the equilibrium geometries of NCCN and CNCN
Chem. Phys. Lett. 180, 589 (1991)

66. P. Botschwina and P. Sebald
Ab initio calculations for HCC^- and Cl^-··· HF
in: Fundamentals of gas phase ion chemistry, ed. K. R. Kluwer, Dordrecht (1991)

65. Y. Michopoulos, P. Botschwina, and B. M. Rode
Intermolecular potential function for hydroxylamine dimer interactions from ab initio calculations
Z. Naturforsch. 46a, 32 (1991)

64. P. Botschwina
On the perturbation observed in the v₁ band of HNCCN⁺
J. Mol. Spectrosc. 145, 454 (1991)

1990

63. P. Botschwina, P. Sebald, and H. Schramm
A theoretical investigation of H₂C₄H⁺ and the proton affinity of HC₄H
Chem. Phys. Lett. 169, 121 (1990)

62. P. Botschwina and P. Sebald
Calculated spectroscopic properties for NCCN, CNCN, CNNC and HNCCN⁺
Chem. Phys. 141, 311 (1990)

1989

61. P. Botschwina and P. Sebald
A theoretical investigation of C₅
Chem. Phys. Lett. 160, 485 (1989)

60. P. Botschwina and P. Sebald
Ab initio calculations on molecules of astrochemical interest
in: The physics and chemistry of interstellar molecular clouds, eds. G. Winnewisser and J. T. Armstrong, Springer, Berlin (1989)

59. P. Botschwina
A theoretical investigation of the astrophysically important molecules C₃O and HC₃O⁺
J. Chem. Phys. 90, 4301 (1989)

58. P. Botschwina
Spectroscopic properties of polyatomic cations and anions from ab initio calculations
in: Ion and cluster-ion spectroscopy and structure, ed. J. P. Maier, Elsevier, Amsterdam (1989)

1988

57. U. Mänz, P. Rosmus, H.-J. Werner, and P. Botschwina
The first triplet state of NH₃
Chem. Phys. 122, 387 (1988)

56. J. Senekowitsch, A. Zilch, S. Carter, H.-J. Werner, P. Rosmus and P. Botschwina
Theoretical calculations of the vibrational transition probabilities in hydrogen selenide
Chem. Phys. 122, 375 (1988)

55. P. Botschwina
Anharmonic potential energy functions, vibrational frequencies and infrared intensities calculated from highly correlated wavefunctions
J. Chem. Soc., Faraday Trans.2 84, 1263 1988

54. P. Botschwina, P. Sebald, and R. Burmeister
Calculated spectroscopic properties for ClHCl^-
J. Chem. Phys. 88, 5246 (1988)

1987

53. P. Botschwina
A theoretical investigation of HC₃NH⁺
Chem. Phys. Lett. 39, 255 (1987)

52. P. Botschwina
Ab initio calculation of the equilibrium geometry of NH₄⁺ and NH₃ and the symmetric stretching potential of NH₄⁺
J. Chem. Phys. 87, 1453 (1987)

51. P. Botschwina
Ab initio calculations of vibrational frequencies and infrared intensities for the hydrogen-bonded complex HCN ··· HF
in "Structure and dynamics of weakly bound molecular complexes", ed. A. Weber, Reidel, Dordrecht (1987)

50. M. I. McCarthy, P. Rosmus, H.-J. Werner, P. Botschwina, and V. Vaida
Dissociation of NH₃ to NH₂ + H
J. Chem. Phys. 86, 6693 (1987)

49. P. Rosmus, P. Botschwina, H.-J. Werner, V. Vaida, P. C. Engelking, and M. I. McCarthy
Theoretical $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_49.gif$ absorption and emission spectrum of ammonia
J. Chem. Phys. 86, 6677 (1987)

48. V. Vaida, M. McCarthy, P. C. Engelking, P. Rosmus, H.-J. Werner, and P. Botschwina
The ultraviolet absorption spectrum of the $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_48.gif$ transition of jet-cooled ammonia
J. Chem. Phys. 86, 6669 (1987)

47. P. Botschwina
Structures and spectroscopic properties of small negative molecular ions - theory and experiment
in: Structure/Reactivity and Thermochemistry of Ions, eds. P. Ausloos and S. G. Lias, Reidel, Dordrecht (1987)

1986

46. P. Botschwina
An ab initio calculation of spectroscopic properties of the azide anion
J. Chem. Phys. 85, 4591 (1986)

45. P. Botschwina, A. Zilch, H.-J. Werner, P. Rosmus, and E.-A. Reinsch
Ab initio calculation of potential energy surfaces and spectroscopic properties of H₂S and H₃S⁺
J. Chem. Phys. 85, 5107 (1986)

44. P. Botschwina
Spectroscopic properties of CF⁺ calculated by SCEP-CEPA
J. Mol. Spectrosc. 120, 23 (1986)

43. P. Botschwina
An ab initio calculation of the equilibrium geometry and barrier height to inversion of H₃O⁺ and the proton affinity of H₂O
J. Chem. Phys. 84, 6523 (1986)

42. P. Botschwina
Spectroscopic properties of HCNH⁺ calculated by SCEP-CEPA
Chem. Phys. Lett. 124, 382 (1986)

41. P. Botschwina
Spectroscopic properties of BH, BF and HBF⁺ calculated by SCEP-CEPA
J. Mol. Spectrosc. 118, 76 (1986)

40. P. Botschwina, A. Zilch, P. Rosmus, H.-J. Werner, and E.-A. Reinsch
An ab initio calculation of the near-equilibrium potential energy surface and vibrational frequencies of H₂Br⁺ and its isotopomers
J. Chem. Phys. 84, 1683 (1986)

39. P. Botschwina
An ab initio calculation of the vibrational frequencies of NH₂^- and its isotopomers
J. Mol. Spectrosc. 117, 173 (1986)

38. W. Meyer, P. Botschwina, and P. Burton
Ab initio calculation of near-equilibrium potential and multipole moment surfaces and vibrational frequencies of H₃⁺ and its isotopomers
J. Chem. Phys. 84, 891 (1986)

1985

37. P. Botschwina, P. Sebald, and J. P. Maier
Ab initio/empirical potential energy functions and stretching vibrational frequencies of the $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_37.gif$ states of the chloroacetylene cation
Chem. Phys. Lett. 114, 353 (1985)

36. P. Botschwina
Spectroscopic properties of the cyanide ion calculated by SCEP-CEPA
Chem. Phys. Lett. 114, 58 (1985)

35. P. Botschwina and P. Rosmus
An ab initio calculation of spectroscopic properties of SiO and HOSi⁺
J. Chem. Phys. 82, 1420 (1985)

34. P. Botschwina and P. Sebald
Spectroscopic properties of CS and HCS⁺ from ab initio calculations
J. Mol. Spectrosc. 110, 1 (1985)

1984

33. P. Botschwina
An ab initio calculations of the frequencies and IR intensities of the stretching vibrations of HN₂⁺
Chem. Phys. Lett. 107, 535 (1984)

1983

32. P. Botschwina and P. Sebald
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: VI. Stretching vibrations of hydroisocyanic acid, phosphaethyne, isocyanoacetylene and phosphabutadiyne
J. Mol. Spectrosc. 100, 1 (1983)

31. P. Botschwina, P. Rosmus, and A. E. Reinsch
Spectroscopic properties of the hydroxonium ion calculated from SCEP-CEPA wavefunctions
Chem. Phys. Lett. 102, 299 (1983)

30. P. Botschwina
Infrared intensities of polyatomic molecules calculated from SCEP dipole moment functions and anharmonic vibrational wavefunctions: I. Stretching vibrations of the linear molecules HCN, HCP and C₂N₂
Chem. Phys. 81, 73 (1983)

29. D. Eisel, W. Demtröder, W. Müller, and P. Botschwina
Autoionization spectra of Li₂ and the $Beschreibung: Beschreibung: Beschreibung: Beschreibung: Z:\pbo_29.gif$ ground state of Li₂⁺: experimental and theoretical investigations
Chem. Phys. 80, 329 (1983)

28. W. Bußert, J. Ganz, H. Hotop, M.-W. Ruf, A. Siegel, H. Waibel, P. Botschwina, and J. Lorenzen
Strongly different behaviour of Ne (3p ³D₃) and Ne (3s ³P_2,0) atoms in thermal energy ionizing collisions with H₂
Chem. Phys. Lett. 95, 277 (1983)

27. P. Botschwina
Ab initio potential energy functions and vibrational states of the fluoronium and chloronium ions
in: Molecular Ions. Geometric and electronic structures, eds. J. Berkowitz and K.-O. Groeneveld, Plenum, New York (1983)

26. P. Botschwina, J. Flesch, and W. Meyer
Spectroscopic properties of the methyl radical calculated from UHF-SCEP wavefunctions
Chem. Phys. 74, 321 (1983)

1982

25. P. Botschwina
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: V. Cyanogen: frequencies and IR intensities of stretching vibrations
J. Mol. Struct. (THEOCHEM) 88, 371 (1982)

24. P. Botschwina
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: IV. Diacetylene: frequencies and infrared intensities of stretching vibrations
Mol. Phys. 47, 241 (1982)

23. P. Botschwina
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: III. Stretching vibrations of hydrogen cyanide and acetylenes
Chem. Phys. 68, 41 (1982)

1981

22. P. Botschwina, W. Meyer, I. V. Hertel, and W. Reiland
Collisions of excited Na atoms with H₂ molecules: I. Ab initio potential energy surfaces and qualitative discussions of the quenching process
J. Chem. Phys. 75, 5438 (1981)

21. P. Botschwina
Calculation of vibrational states and infrared intensities of small polyatomic molecules
in: Proceedings of the fifth seminar on computational methods in quantum chemistry, Paterswolde, Holland (1981)

20. P. Rosmus, P. Botschwina, and J. P. Maier
On the ionic states of vinylidene and acetylene
Chem. Phys. Lett. 84, 71 (1981)

1980

19. P. Botschwina, H. Haertner and W. Sawodny
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: II. Nitrosyl chloride
Chem. Phys. Lett. 74, 156 (1980)

18. W. Meyer, P. Botschwina, P. Rosmus, and H.-J. Werner
Computed physical properties of small molecules
in: Computational methods in chemistry, ed. J. Bargon, Plenum, New York (1980)

1979

17. P. Botschwina
Static dipole polarizabilities of some diatomic molecules
in: Proceedings of the fourth seminar on computational methode in quantum chemistry
Örenas/Schweden; Max-Planck-Institut für Physik und Astrophysik (1979)

16. H.-O. Beckmann, J. Koutecký, P. Botschwina and W. Meyer
Ab initio SCF and CEPA investigations of stable lithium clusters
Chem. Phys. Lett. 67, 119 (1979)

15. A. M. Semkow, P. Rosmus, H. Bock, and P. Botschwina
Valence and core ionization energies for SiH₄, H₃SiCl and H₃CCl from SCF and PNO-CEPA calculations
Chem. Phys. 40, 377 (1979)

14. P. Botschwina
Vibrational frequencies from anharmonic ab initio / empirical potential energy functions: I. Method and application to H₂O, HNO, HOF and HOCl
Chem. Phys. 40, 33 (1979)

1978

13. P. Botschwina
A PNO-CI and CEPA investigation of unstable boron-nitrogen and boron-oxygen compounds
Chem. Phys. 28, 231 (1978)

12. P. Botschwina, K. Srinivasan, and W. Meyer
Ab initio stretching force constants for HCCH, FCCH and ClCCH
Mol. Phys. 35, 1177 (1978)

1977

11. P. Botschwina and W. Meyer
A PNO-CEPA calculation of the barrier height for the collinear atom exchange reaction H' + BrH -> H'Br + H
J. Chem. Phys. 67, 2390 (1977)

10. P. Botschwina and W. Meyer
PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions
Chem. Phys. 20, 43 (1977)

1976

9. P. Botschwina and W. Meyer
A PNO-CEPA calculation of the barrier height for the collinear atom exchange reaction Cl' + HCl -> Cl'H + Cl
Chem. Phys. Lett. 44, 449 (1976)

8. P. Botschwina, E. Nachbaur, and B. M. Rode
Force constants, vibrational frequencies and equilibrium geometry for isocyanic acid
Chem. Phys. Lett. 41, 486 (1976)

7. P. Botschwina
An ab initio SCF calculation of the general quartic force field for HNO
Mol Phys. 32, 729 (1976)

6. P. Botschwina, W. Meyer, and A. M. Semkow
Force constants and equilibrium geometries in H₂O₂ and other small molecules containing an OH group
Chem. Phys. 15, 25 (1976)

1975

5. W. Bleicher and P. Botschwina
Quantum chemical calculations of formyl radicals: II. Ground state of the fluoroformyl radical
Mol. Phys. 30, 1029 (1975)

4. P. Botschwina, K. Pecul, and H. Preuß
An ab initio calculation of the force constants, vibrational frequencies, and equilibrium geometry of HCP
Z. Naturforsch. 30a, 1015 (1975)

1974

3. P. Botschwina
An ab initio calculation of the force field and vibrational frequencies of H₂CNH
Chem. Phys. Lett. 29, 580 (1974)

2. P. Botschwina
Unrestricted Hartree-Fock calculation of force constants and vibrational frequencies of the HCO radical
Chem. Phys. Lett. 29, 98 (1974)

1. G. Eisele, A. Henglein, P. Botschwina, und W. Meyer
Chemical Reaction Kinematics XVIII: Reactions of NH₃⁺, NH₂⁺ and NH⁺ with hydrogen and of N⁺ with HD
Ber.Bunsenges. Phys. Chem. 78, 1090 (1974)