Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF

被引：14

作者：

Carbonniere, P ^{[1
]}

Begue, D ^{[1
]}

Pouchan, C ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 40期

关键词：

D O I：

10.1021/jp021321v

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：

Accurate quartic anharmonic force field for perfluoromethanimine CF2NF has been calculated from the MP2 method using a triple zeta basis set. The vibrational wavenumbers calculated using a variation-perturbation algorithm agree for the fundamental bands very well with the experimental data. Our results predict a new interpretation of some overtone bands observed in the medium infrared region between 250 and 3500 cm(-1).

引用

页码：9290 / 9293

页数：4

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