A theoretical study on the ionization of OCS with an analysis of vibrational structures of the photoelectron spectrum |
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| Authors: | Kouichi Takeshita Norihiro Shida Eisaku Miyoshi |
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| Institution: | (1) Faculty of Bioindustry, Tokyo University of Agriculture, Abashiri, Hokkaido 099-2493, Japan, JP;(2) Department of Chemistry, Nagoya Institute of Technology Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan, JP;(3) Institute for Molecular Science Myodaiji, Okazaki 444-8585, Japan, JP;(4) Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan, JP |
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| Abstract: | Ab initio calculations have been performed to study the molecular structures and vibrational levels of the four low-lying
ionic states (1, 22Π, and 1, 22Σ+) of carbonyl sulfide. The global regions of the potential-energy surfaces have been obtained by multireference single and
double excitation configuration interaction calculations. Vibrational calculations using explicit vibrational Hamiltonians
have been used for vibrational analysis. The equilibrium molecular structures and a vibrational analysis of the four ionic
states are presented. The theoretical ionization intensity curves including the vibrational structures of the ionic states
are also presented and are compared with the photoelectron spectrum.
Received: 20 January 2001 / Accepted: 22 August 2001 / Published online: 30 October 2001 |
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| Keywords: | : Low – lying ionic states of OCS – Vibrational analysis – Franck– Condon factor – Theoretical intensity curve of ionization |
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