Distributed approximating functional approach to fitting and predicting potential surfaces .1. Atom-atom potentials

被引：25

作者：

Frishman, AM

Hoffman, DK

Rakauskas, RJ

Kouri, DJ

机构：

[1] UNIV HOUSTON,DEPT CHEM,HOUSTON,TX 77204

[2] UNIV HOUSTON,DEPT PHYS,HOUSTON,TX 77204

[3] VILNIUS UNIV,FAC PHYS,VILNIUS 2009,LITHUANIA

[4] VILNIUS UNIV,INST APPL SCI,VILNIUS 2009,LITHUANIA

[5] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

[6] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,AMES,IA 50011

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 252卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)00150-9

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 procedure is presented for obtaining an analytical representation of the potential energy for a diatomic system, knowing the potential only at finite number of internuclear separations. The approach is based on the distributed approximating functional (DAF), which has the property of delivering comparable accuracy for approximating a function and its derivatives, given such limited input data. The method is illustrated by applications to several atom-atom potentials, including those for the Li-2 and H-2 systems.

引用

页码：62 / 70

页数：9

共 10 条

[1] PROPERTIES OF THE OPTIMUM DISTRIBUTED APPROXIMATING FUNCTION CLASS PROPAGATOR FOR DISCRETIZED AND CONTINUOUS WAVE PACKET PROPAGATIONS [J].