Generalized simulated annealing method in the analysis of atom-atom interaction

被引：19

作者：

Gutterres, RF

de Menezes, MA

Fellows, CE

Dulieu, O

机构：

[1] Univ Fed Fluminense, Dept Fis, BR-24210340 Niteroi, RJ, Brazil

[2] Bolsista CAPES, Brasilia, DF, Brazil

[3] Lab Aimee Cotton, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 300卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)01243-3

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：

The techniques of generalized simulated annealing are here presented in a way to fit the external turning points of a diatomic molecule potential energy curve. In order to evaluate the advantages of this method the long-range part of the potential energy curve for the A(1)Sigma(u)(+) electronic state of the Li-6(2) molecule is treated using the multipolar expansion and the asymptotic exchange energy considering the gradual change from a Hund's case a towards Hund's case c. The results are carefully compared with previous determinations using conventional fitting methods of molecular spectroscopy. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：131 / 139

页数：9

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