Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800-3200 cm(-1)

被引：76

作者：

Pouchan, C

Zaki, K

机构：

[1] Univ. de Pau et des Pays de l'Adour, UMR 5624, Laboratoire de Chimie Structurale, 64000 Pau, I.F.R. Rue Jules Ferry

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 02期

关键词：

D O I：

10.1063/1.474395

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：

Ab initio configuration interaction (CI) potential function calculated from a 6-311G** basis set at a MP2 level of theory is used to compute the vibrational energy levels of methyleneimine CH2NH between 2800 and 3200 cm(-1). The most important configurations selected by an iterative process by means of a variational perturbational method are diagonalized. Results show a perfect agreement with the most reliable experimental values and predict the; nu(5) + nu(6), nu(4) + nu(6), and nu(4) + nu(5) unobserved combinations. (C) 1997 American Institute of Physics.

引用

页码：342 / 345

页数：4

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