Photodissociation dynamics of H2S on new coupledab initiopotential energy surfaces

David Simah; Bernd Hartke; Hans-Joachim Werner

doi:10.1063/1.479214

journal article Sep 08, 1999

Photodissociation dynamics of H2S on new coupledab initiopotential energy surfaces

David Simah Bernd Hartke Hans-Joachim Werner

The Journal of Chemical Physics Vol. 111 No. 10 pp. 4523-4534 · AIP Publishing

View at Publisher Save 10.1063/1.479214

Abstract

Three-dimensional potential energy surfaces for the electronic ground state as well as the lowest three 1A″ states have been computed using highly correlated CASSCF-MRCI wave functions and a large basis set. An approximate diabatization scheme has been employed to generate quasidiabatic potential energy surfaces for the lowest two 1A″ states. The diabatization is based on the condition that both the orbitals as well as the configuration coefficients of the diabatic wave functions change as little as possible as function of geometry. The diabatic potential energy surfaces are used in time-dependent simulations of the absorption spectrum as well as the vibrational and rotational product distributions. Excellent agreement between the computed and experimental absorption spectra and product distributions is obtained, indicating that the ab initio potentials as well as the diabatization scheme are accurate.

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Details

Published: Sep 08, 1999
Vol/Issue: 111(10)
Pages: 4523-4534

Authors

D

David Simah

Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany

B

Bernd Hartke

Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany

H

Hans-Joachim Werner

Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany

Cite This Article

David Simah, Bernd Hartke, Hans-Joachim Werner (1999). Photodissociation dynamics of H2S on new coupledab initiopotential energy surfaces. The Journal of Chemical Physics, 111(10), 4523-4534. https://doi.org/10.1063/1.479214

Photodissociation dynamics of H2S on new coupledab initiopotential energy surfaces

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