Ab initio potential curve for ArH+

被引：5
|
作者：
Wang, SL
Qu, JY
Guo, R
Zhao, XS [1 ]
机构：
[1] Peking Univ, State Key Lab Mol Dynam & Stable Struct, Beijing 100871, Peoples R China
[2] Peking Univ, Inst Phys Chem, Beijing 100871, Peoples R China
来源：
ACTA PHYSICO-CHIMICA SINICA | 2001年 / 17卷 / 04期
关键词：
ArH+; potential energy surface; ab initio calculation;
D O I：
10.3866/PKU.WHXB20010401
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 molecular parameters of ArH+ have been calculated with different quantum chemistry methods and basis sets. Based on the data from QCISD/Aug-cc-pVTZ ab initio calculation for different configurations of ArH+ and the experimental data, an accurate potential curve for ArH+ has been constructed. The molecular properties, such as dissociation energy, equilibrium bond length, and vibrational energy levels, can be accurately reproduced.
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页码：289 / 291
页数：3
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