A THEORETICAL TREATMENT OF THE PREDISSOCIATION OF THE INDIVIDUAL ROVIBRONIC LEVELS OF OH OD(A2-SIGMA+)

被引：90
作者：
YARKONY, DR
机构：
[1] Department of Chemistry, Johns Hopkins University, Baltimore
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 03期
关键词：
D O I：
10.1063/1.463172
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 electronic structure aspects of the radiationless decay of the A (2)SIGMA+ state of OH/OD are considered using large scale configuration interaction (CI) (590 000-750 000 configuration state functions) wave functions and the full microscopic Breit-Pauli interaction. The A (2)SIGMA+ approximately ((4)-SIGMA-, (2)SIGMA-, (4)PI) spin-orbit induced perturbations are reported for 1.25 less-than-or-equal-to R less-than-or-equal-to 10 a0. These perturbations are used to determine the total decay rates (radiative plus radiationless decay) within a Fermi golden rule approximation. Excellent agreement with the available experimental data is found.
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页码：1838 / 1849
页数：12
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