MODEL POTENTIAL FUNCTIONS OF NONLINEAR XY2 MOLECULES

被引：11

作者：

ERMAKOV, KV

BUTAYEV, BS

SPIRIDONOV, VP

机构：

[1] Department of Chemistry, Moscow State University, 119899 GSP Moscow

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 240卷

关键词：

D O I：

10.1016/0022-2860(90)80518-O

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：

Several simple anharmonic potential functions with a moderate number of adjustable parameters were considered for nonlinear XY2 molecules. The ability of these functions to reproduce the general valence for field was tested by illustrative calculations for H2O, D2O, SO2, H2S, O3, NO2 and ClO2. Evidence is presented that the diatomic model approach, which effectively reduces the number of adjustable parameters, is a reasonable approximation when a complete set of spectroscopic data is not available. © 1990.

引用

页码：295 / 303

页数：9

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