期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 57, 期 4, 页码 887-895出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S1386-1425(00)00451-0
关键词
methane; potential energy surface
类别
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.
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