Intermolecular potential energy surface, microwave and infrared spectra of the Kr-CO2 complex from ab initio calculations

被引：26
|
作者：
Chen, Rong [1 ]
Zhu, Hua [1 ,2 ]
Xie, Daiqian [3 ]
机构：
[1] Sichuan Univ, Sch Chem, Chengdu 610064, Peoples R China
[2] Sichuan Univ, State Key Lab Biotherapy, Chengdu 610064, Peoples R China
[3] Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 511卷 / 4-6期
基金：
中国国家自然科学基金;
关键词：
DER-WAALS COMPLEXES; RARE GAS-CO2 COMPLEXES; HIGH-RESOLUTION SPECTROSCOPY; ROVIBRATIONAL SPECTRA; BASIS-SETS; CO2; HE-CO2; PREDISSOCIATION; COEFFICIENTS; DEPENDENCE;
D O I：
10.1016/j.cplett.2011.06.067
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：
We present a new potential energy surface for Kr-CO2 which incorporates its dependence on the asymmetric Q(3) normal mode with CO2 in both ground (nu(3) = 0) and the first excited (nu(3) = 1) states were generated by integration of this potential over the Q(3) coordinate. Each potential is found to have a T-shaped global minimum. The radial DVR/angular FBR method are applied to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra are in good agreement with the available experiment values. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码：229 / 234
页数：6
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