The determination of molecular properties from MULTIMODE with an application to the calculation of Franck-Condon factors for photoionization of CF3 to CF3+

被引：34

作者：

Bowman, JM ^{[1
]}

Huang, XC

Harding, LB

Carter, S

机构：

[1] Emory Univ, Dept Chem, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Argonne Natl Lab, Argonne, IL 60439 USA

[3] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England

来源：

MOLECULAR PHYSICS | 2006年 / 104卷 / 01期

关键词：

D O I：

10.1080/00268970500373296

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：

Extensions to the code MULTIMODE to obtain rovibrational wave functions and properties are described. An application of these new capabilities is made to a calculation of the Franck-Condon factors for photoionization of CF3 to CF3+. These calculations make use of a new, full-dimensional ab initio potential energy surface, which is also described here.

引用

页码：33 / 45

页数：13

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