Theoretical molecular spectroscopy

Four-mode quantum calculations of resonance states in complex-forming bimolecular reactions: Cl^- + CH₃Br,

S. Schmatz,
J. Chem. Phys. 122, 234306 (2005).

Four-mode calculations of resonance states of intermediate complexes in the S_N2 reaction Cl^- + CH₃Cl' -> ClCH₃ + Cl'^-,
S. Schmatz and J. Hauschildt,
J. Chem. Phys. 118, 4499 (2003).

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

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

Theoretical study of the rovibrational energy spectrum and the numbers and densities of bound vibrational states for the system HCO⁺ - HOC⁺,
M. Mladenovic and S. Schmatz,
J. Chem. Phys. 109, 4456 (1998).

Globale Potentialhyperflächen und genaue Schwingungszustandsdichten am Beispiel der Kationen HN₂⁺ und HCO⁺ (Dissertation),
S. Schmatz,
Cuvillier, Göttingen 1997 (ISBN 3-89588-801-X)

Intramolecular dynamics and density of states for HN₂⁺,
S. Schmatz and M. Mladenovic,
Ber. Bunsenges. Phys. Chem.101, 372 (1997) [special issue 'Unimolecular Reaction Dynamics'].

Theoretical investigations of proton-bound cluster ions,
P. Botschwina, T. Dutoi, M. Mladenovic, R. Oswald, S. Schmatz and H. Stoll,
Faraday Discuss. 118, 433 (2001).

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

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

Introduction and application of ab initio calculations,
P. Botschwina and S. Schmatz,
in: T. Baer, C. Y. Ng and I. Powis (Eds.), The Structure, Energetics and Dynamics of Organic Ions, Wiley Series in Chemistry and Physics (1996).

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

Coupled-cluster calculations for linear C₈^- X˜²Pi_g X˜³Sigma^-_g,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 245, 136 (1995).

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

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

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