A versatile method for molecular structure determinations from ground state rotational constants

被引：156

作者：

Noesberger, P. ^{[1
]}

Bauder, A. ^{[1
]}

Guenthard, Hs. H. ^{[1
]}

机构：

[1] Swiss Fed Inst Technol, Phys Chem Lab, CH-8006 Zurich, Switzerland

来源：

CHEMICAL PHYSICS | 1973年 / 1卷 / 05期

关键词：

D O I：

10.1016/0301-0104(73)87002-8

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：

A new procedure is described to determine the geometrical structure or a molecule. It starts from measured ground state rotational constants of isotopically substituted species. Internal structural parameters such as bond lengths, bond angles and dihedral angles axe directly fitted with a suitable least-squares algorithm. The new method for structure determination is compared to the usual Costain-Kraitchman substitution method. It contains less stringent conditions than the latter. permits a broad range of applications and provides a reliable molecular structure.

引用

页码：418 / 425

页数：8

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