A FITTING PROGRAM FOR POTENTIAL-ENERGY SURFACES OF BENT TRIATOMIC-MOLECULES

被引：15
|
作者：
SEARLES, DJ [1 ]
VONNAGYFELSOBUKI, EI [1 ]
机构：
[1] UNIV NEWCASTLE,DEPT CHEM,NEWCASTLE,NSW 2308,AUSTRALIA
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1992年 / 67卷 / 03期
关键词：
GENERAL PURPOSE; LEAST-SQUARES FITTING; REGRESSION; SINGULAR-VALUE DECOMPOSITION; MOLECULAR PROPERTIES; POWER-SERIES EXPANSIONS; PADE APPROXIMANTS; MORSE EXPANSION; DUNHAM EXPANSION; OGILVIE EXPANSION; SIMON-PARR-FINLAN EXPANSION NATURE OF PHYSICAL PROBLEM;
D O I：
10.1016/0010-4655(92)90057-6
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Pade approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of the symmetry of a triatomic molecule and so addresses the D3h, C2v and C(S) cases.
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页码：527 / 536
页数：10
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