Vibrational energy levels for CH4 from an ab initio potential

被引:124
|
作者
Schwenke, DW [1 ]
Partridge, H [1 ]
机构
[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
关键词
methane; potential energy surface;
D O I
10.1016/S1386-1425(00)00451-0
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH,). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH,. As a first step towards this goal, we have determined a PES including up to octic terms. We compare our results with experiment and to a PES based on a quartic expansion. Our octic PES gives good agreement with experiment for all levels, while the quartic PES only for the lower levels. (C) 2001 Published by Elsevier Science B.V.
引用
收藏
页码:887 / 895
页数:9
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