The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface

被引：0
|
作者：
Tew, DP
Handy, NC
Carter, S
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[2] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England
来源：
MOLECULAR PHYSICS | 2001年 / 99卷 / 05期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1080/00268970010018422
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 procedure 'Multimode' was introduced by Carter and Bowman [1998, J. chem. Phys., 108, 4397], to calculate the vibrations of polyatomic molecules using normal coordinates. Recently Carter and Handy have introduced an extension to 'Multimode' to include one large amplitude torsional vibration for molecules for which an analytical potential is available. This procedure is now extended to molecules for which ab initio potential data may be calculated. Glyoxal (CHOCHO) is studied using the density functional approach to generate the potential surface data. The full J = 0 vibrational spectra is presented.
引用
收藏
页码：393 / 402
页数：10
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