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.

引用

页码：527 / 536

页数：10