Experimental, semi-experimental and ab initio equilibrium structures

被引:115
作者
Demaison, J. [1 ]
机构
[1] Univ Lille 1, Lab Phys Lasers Atomes & Mol, CNRS, UMR 8523, F-59655 Villeneuve Dascq, France
关键词
equilibrium structure; ab initio; spectroscopy;
D O I
10.1080/00268970701765811
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 determination of equilibrium structures of molecules by spectroscopic methods or by quantum mechanical calculations is reviewed. The following structures are described in detail: experimental equilibrium structures, empirical structures, semi-experimental structures and ab initio structures. The approximations made by the different methods are discussed and their accuracies are compared.
引用
收藏
页码:3109 / 3138
页数:30
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