Some aspects of scaling factor calculations for quantum-mechanical molecular force fields

被引：4

作者：

Panchenko, YN ^{[1
]}

De Maré, GR

机构：

[1] Moscow MV Lomonosov State Univ, Moscow 117234, Russia

[2] Philadelphia Univ, Philadelphia, PA USA

[3] Free Univ Brussels, B-1050 Brussels, Belgium

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2005年 / 46卷 / 01期

关键词：

quantum-mechanical molecular force field; scaling factors;

D O I：

10.1007/s10947-006-0008-2

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Stages of the scaling procedure for correcting molecular force fields obtained in rough quantum chemical calculations are discussed. The procedure includes selection of the number of scaling factors and their determination using experimental vibration frequencies of isotopomers and related molecules. It is stated that the difference in anharmonicity corrections for light molecules and their heavy analogs is to be taken into account along with possible errors in vibration frequency assignments of both isotopomers and more complex related molecules.

引用

页码：49 / 58

页数：10

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