A theoretical study on the first ionic states of vinyl fluoride, vinyl chloride, trifluoroethylene, and trichloroethylene with an analysis of the vibrational structures of the photoelectron spectra |
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Authors: | Kouichi Takeshita |
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Institution: | (1) Faculty of Bioindustry, Tokyo University of Agriculture, Abashiri, Hokkaido 099-2493, Japan, JP |
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Abstract: | Ab initio calculations have been performed to study the molecular structures and the vibrational levels of the first ionic
states of vinyl fluoride, vinyl chloride, trifluoroethylene, and trichloroethylene. The equilibrium molecular structures and
vibrational modes of these states are presented. The theoretical ionization intensity curves including the vibrational structures
are also presented and compared with the photoelectron spectra.
Received: 11 September 1998 / Accepted: 13 October 1998 / Published online: 1 February 1999 |
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Keywords: | : Vinyl fluoride Vinyl chloride Trifluoroethylene Trichloroethylene Restricted Hartree Fock gradient molecular structure vibrational analysis |
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