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
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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.
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页码：222 / 228
页数：7
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