AN AB-INITIO CALCULATION OF THE VIBRATIONAL STRUCTURE OF THE FIRST BAND OF THE PHOTOELECTRON-SPECTRUM OF CCL3

被引：10
|
作者：
HORN, M
BOTSCHWINA, P
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, D-37077 Göttingen
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期
关键词：
D O I：
10.1016/0009-2614(94)00929-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Making use of the coupled electron pair approximation (CEPA-1), two-dimensional potential energy functions have been calculated for the electronic ground states of CCl3 and CCl3+. 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+/-0.005 eV.
引用
收藏
页码：259 / 267
页数：9
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