N-nitrosodimethylamine: An analysis of vibrational spectra and reliability of scaled quantum-chemical force fields

被引：0

作者：

Khaikin, LS ^{[1
]}

Grikina, OE ^{[1
]}

Kramarenko, SS ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119899, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2005年 / 79卷 / 02期

关键词：

D O I：

暂无

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：

The quadratic force field of the Me2NNO (1) molecule was calculated at the RHF and MP2(full) levels with the basis sets from 6-31G(d) to 6-311G(3df,2p). A complete analysis of the vibrational spectra of seven isotopomers of 1 (literature data) was performed for the first time on the assumption of C-s molecular symmetry with the use of the scaling procedure. The reliability of the scaled force field is discussed.

引用

页码：222 / 228

页数：7

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