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An ab initio calculation of the vibrational structure of the first band of the photoelectron spectrum of CCl3

✍ Scribed by Matthias Horn; Peter Botschwina

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 685 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00929-5

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✦ Synopsis

Making use of the coupled electron pair approximation (CEPA-1 ), two-dimensional potential energy functions have been calculated for the electronic ground states of CC& and Ccl:. Therefrom, vibrational term energies and wavefunctions were obtained variationally and were used to compute the rather complex vibrational structure of the first band of the photoelectron spectrum within the Franck-Condon approximation. The adiabatic ionization energy is calculated to be 7.990 eV which compares well with the experimental value of 8.109 f 0.005 eV.

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