A MULTIREFERENCE CONFIGURATION-INTERACTION STUDY OF PHOTOELECTRON-SPECTRA OF CARBON TETRAHALIDES

被引：8
|
作者：
ROSZAK, S
VIJAYAKUMAR, M
BALASUBRAMANIAN, K
KOSKI, WS
机构：
[1] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218
[2] WROCLAW TECH UNIV,INST ORGAN & PHYS CHEM,PL-50370 WROCLAW,POLAND
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(93)89066-Q
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：
Large scale multireference configuration interaction calculations of He(I) photoelectron spectra are presented for CCl4, CBr4 and CI4. The spin-orbit coupling in CI4 is also calculated using the relativistic configuration interaction approach. The theoretical results explain the salient features of the spectra. Calculated ionization energies are in good agreement with experimental data. The observed photoelectron peaks are reassigned based on the composition of the spin-orbit states in the relativistic configuration interaction.
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页码：225 / 231
页数：7
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