Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field

被引：4

作者：

Pouchan, C ^{[1
]}

Gelize-Duvignau, M ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, IFR, UMR 5624, Lab Chim Struct, F-64000 Pau, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 594卷 / 03期

关键词：

anharmonic potential energy surface; quartic force field; vibrational spectrum; difluoromethanimine; isotopmer;

D O I：

10.1016/S0166-1280(02)00277-4

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：

Some energy levels up to 3500 cm(-1) above the zero point energy have been calculated for difluoromethanimine CF2NH and its deuterated isotopmer CF2ND from a complete quartic force field computed at MP2/6-311G** level of theory. The results show a very good agreement with the most reliable fundamental experimental values, the mean deviations being found to be 5 and 6 cm(-1) for the two molecules studied. Our complete quartic force field predicts or confirms the assignment of some overtones and combination bands in the medium IR region. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：173 / 178

页数：6

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