Ab initio calculations of the potential energy curves and vibrational levels of SO

被引：0
|
作者：
Zhu, H [1 ]
Xie, DQ [1 ]
Yan, GS [1 ]
机构：
[1] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 1999年 / 20卷 / 12期
关键词：
ab initio; potential energy curve; MRD-CI; effective core potential; basis set;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab initio MRD-CI calculations have been carried out for six low-lying states of SO. The potential curves for the X(3)Sigma(-) ground and a(1)Delta, b(1)Sigma(+), A(3)II, c(1)II. d(1)Sigma(-) excited states were determined with the use of ECP, The bond lengths of the lowest four states were found to be in good agreement with the experimental results. In addition, vibrational levels and rotational constants have been calculated and were found to compare well with the measured data, The vibrational levels and rotational constants for the isptopomers S-34 O-16 and S-32 O-18 were also studied and discussed.
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页码：1910 / 1915
页数：6
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