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Vibrational energy levels for CH4 from an ab initio potential

Authors :
Schwenke, D. W
Partridge, H
Source :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 57(4)
Publication Year :
2001
Publisher :
United States: NASA Center for Aerospace Information (CASI), 2001.

Abstract

Many areas of astronomy and astrophysics require an accurate high temperature spectrum of methane (CH4). The goal of the present research is to determine an accurate ab initio potential energy surface (PES) for CH4. 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.

Subjects

Subjects :
Life Sciences (General)

Details

Language :
English
ISSN :
13861425
Volume :
57
Issue :
4
Database :
NASA Technical Reports
Journal :
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Publication Type :
Report
Accession number :
edsnas.20040112452
Document Type :
Report
Full Text :
https://doi.org/10.1016/S1386-1425(00)00451-0