Anharmonic corrections to structural experiment data

被引：133

作者：

Sipachev, VA ^{[1
]}

机构：

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

来源：

STRUCTURAL CHEMISTRY | 2000年 / 11卷 / 2-3期

关键词：

anharmonic corrections; first-order perturbation theory calculations; quantum-mechanical cubic constants; diatomic approximation;

D O I：

10.1023/A:1009217826943

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Anharmonic corrections to internuclear distances observed in diffraction and microwave experiments are calculated at the level of first-order perturbation theory. The results obtained for a simple system with the use of a quantum-mechanical potential function are compared with the values calculated according to currently used approximations. It is shown that the diatomic approximation enormously exaggerates anharmonic corrections to distances between nonhydrogen atoms.

引用

页码：167 / 172

页数：6

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