AB-INITIO INVESTIGATION OF THE STRUCTURE OF THE X(2)A', A(2)A''(1(2)PI) SPECTRAL SYSTEM OF HCO - THEORETICAL TREATMENT OF THE VIBRONIC AND SPIN-ORBIT-COUPLING

被引：20
|
作者：
PERIC, M [1 ]
MARIAN, CM [1 ]
PEYERIMHOFF, SD [1 ]
机构：
[1] UNIV BELGRADE, INST PHYS CHEM, YU-11001 BELGRADE, YUGOSLAVIA
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1994年 / 166卷 / 02期
关键词：
D O I：
10.1006/jmsp.1994.1205
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
An ab initio investigation of the vibronic and the spin-orbit coupling effects in the X2 A', A2 A'' (1 2II) system of HCO is presented. Vibronic energies, intensity distributions within the band progressions, and spin-orbit splittings for levels of different vibronic symmetries are computed. The calculated spin-orbit constant A(SO) is determined to be 69 cm-1, roughly a factor of 2.5 larger than that previously assumed. With this value of A(SO), agreement within 0.02 cm-1 between our theoretical and experimental fine-structure splittings of the lower vibronic levels is observed. (C) 1994 Academic Press, Inc.
引用
收藏
页码：406 / 422
页数：17
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