MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules

被引:410
作者
Bowman, JM [1 ]
Carter, S
Huang, XC
机构
[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
关键词
D O I
10.1080/0144235031000124163
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
This review focuses on the calculation of rovibrational energies of polyatomic molecules using the code MULTIMODE. This code, which uses normal coordinates and a hierarchical n -mode representation of the potential, aims to be applicable to a wide class of molecules and molecular complexes. The theoretical and computational methods used in this code are described, followed by a review of selected applications. These applications illustrate various features of the code and also point out some limitations of the current version of the code. The review concludes with some ideas about possible future directions in this area of research.
引用
收藏
页码:533 / 549
页数:17
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