Towards accurate ab initio predictions of the vibrational spectrum of methane

被引：112

作者：

Schwenke, DW ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2002年 / 58卷 / 04期

基金：

美国国家航空航天局;

关键词：

methane; vibrational spectrum; Born-Oppenheimer approximation;

D O I：

10.1016/S1386-1425(01)00673-4

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb. (C) 2002 Published by Elsevier Science B.V.

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收藏

页码：849 / 861

页数：13

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