A NEW DAMPED LEAST-SQUARES METHOD FOR THE CALCULATION OF MOLECULAR-FORCE FIELDS

被引：59
|
作者：
SUNDIUS, T
机构：
[1] Department of Physics, University of Helsinki, Siltavuorenpenger 20, SF-00170 Helsinki, Finland
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1980年 / 82卷 / 01期
关键词：
Physical chemistry - Molecular physics - Spectroscopy;
D O I：
10.1016/0022-2852(80)90105-8
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
A modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented. Comparison with other methods shows that it is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization. The method has been tested by calculating valence and Urey-Bradley force fields for formaldehyde. The results are in good agreement with other force field calculations on the same molecule. Copyright © 1980 by Academic Press, Inc.
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页码：138 / 151
页数：14
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