THEORETICAL-STUDY OF THE EXCITED-STATES OF THE KR2-STAR EXCIMER - POTENTIAL CURVES INCLUDING ABINITIO SPIN-ORBIT-COUPLING

被引：49
|
作者：
AUDOUARD, E [1 ]
SPIEGELMANN, F [1 ]
机构：
[1] UNIV TOULOUSE 3, PHYS QUANT LAB, CNRS, URA 505, F-31062 TOULOUSE, FRANCE
来源：
JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 09期
关键词：
D O I：
10.1063/1.460449
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：
The potential energy curves for all the adiabatic OMEGA states dissociating into Kr + Kr, Kr + Kr* (5s,5s'), Kr + Kr* (5p), and some higher states are calculated using multireference perturbative CI algorithms (CIPSI/CIPSO) with relativistic averaged and spin-orbit core pseudopotentials. A partially diabatic representation of the potential curves rationalizes the complex features of the adiabatic states induced by numerous avoided crossings. A systematic comparison is carried out with extensive experimental data, including absorption from the ground state, fluorescence data, and transient absorption spectroscopy.
引用
收藏
页码：6102 / 6124
页数：23
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