A SEMIEMPIRICAL ANALYTICAL POTENTIAL FOR DIATOMIC-MOLECULES AT SPHERICAL FULLERENES

被引：14

作者：

HERNANDEZROJAS, J

BRETON, J

LLORENTE, JMG

机构：

[1] Departamento de Física Fundamental y Experimental, Universidad de La Laguna

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00292-4

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 simple analytical semi-empirical potential for the interaction between a diatomic molecule and a spherical fullerene is proposed. The potential assumes a spherical continuum representation for the fullerene cage. Equilibrium positions and vibrational frequencies calculated with our expression are in good agreement with ab initio computations. The model is used in a systematic and comparative analysis of the statics of the fullerene endohedral complexes of small diatomic molecules.

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页码：88 / 94

页数：7

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