Publications on S_N2 reactions

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Spectator modes in reaction dynamics revisited: Reaction cross sections and rate constant for Cl^- + CH₃Br ® ClCH₃ + Br^- from quantum scattering,
C. Hennig and S. Schmatz,
Chem. Phys. Lett. 446, 250 (2007).

Secondary kinetic isotope effect in nucleophilic substitution: A quantum-mechanical approach,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 3071 (2006).

Rotating top approximation in reduced-dimensionality quantum calculations of rate constants: Application to complex-forming nucleophilic substitution,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 1524 (2006) [William L. Hase Festschrift].

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

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

Reaction cross sections and rate constant in complex forming bimolecular reactions: A 4D study on Cl^- + CH₃Cl,
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 7, 1552 (2005).

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

State-selected dynamics of the complex-forming bimolecular reaction Cl^- + CH₃Cl' -> ClCH₃ + Cl'^-: A four-dimensional quantum scattering study,
C. Hennig and S. Schmatz,
J. Chem. Phys. 121, 220 (2004).

Quantum dynamics of gas-phase S_N2 reactions,
S. Schmatz,
ChemPhysChem 5, 600 (2004) [invited review article].

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).

Long-range effects in the density of loosely bound states of ion-dipole systems: The S_N2 complex Cl^{- ...} CH₃Cl,
A. Delon, S. Heiliette and S. Schmatz,
Phys. Chem. Chem. Phys. 4, 6006 (2002).

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

Unimolecular decay of the [ClCH₃ ^... Cl]^- complex: Influence of symmetry breaking,
J. Hauschildt, S. Schmatz, R. Schinke and P. Botschwina,
Phys. Chem. Chem. Phys. 3 , 2275 (2001).

Symmetry specificity in the unimolecular decay of the Cl^-... CH₃Cl complex: Two-mode quantum calculations on a coupled-cluster [CCSD(T)] potential energy surface,
S. Schmatz, P. Botschwina, J. Hauschildt and R. Schinke,
J. Chem. Phys. 114 , 5233 (2001).

Quantum Dynamics of gas-phase S_N2 reactions,
S. Schmatz and D.C. Clary,
in: A. Lagana, A. Riganelli (Eds.), Reaction and Molecular Dynamics. [Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999).] Lecture Notes in Chemistry 75, Springer, pp. 299 (2000).

Quantum dynamics of S_N2 reactions on CCSD(T) potential energy surfaces: Cl^- + CH₃Cl and Cl^- + CH₃Br,
S. Schmatz,
Chem. Phys. Lett. 330 , 188 (2000).

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).

Quantum scattering calculations on the S_N2 reaction Cl^- + CH₃Br -> ClCH₃ + Br^-,
S. Schmatz and D. C. Clary,
J. Chem. Phys. 110, 9483 (1999).

Quantum-mechanical study of the resonances of the S_N2 reaction Cl^- + CH₃Cl -> ClCH₃ + Cl^-,
M. I. Hernandez, J. Campos-Martinez, P. Villarreal, S. Schmatz and D. C. Clary,
Phys. Chem. Chem. Phys. 1, 1197 (1999).

Quantum dynamics on S_N2 reactions: Influence of azimuthal rotations,
S. Schmatz and D. C. Clary,
J. Chem. Phys. 109, 8200 (1998).