AN ACCURATE ABINITIO CALCULATION OF THE NE2 POTENTIAL

被引：84

作者：

TAO, FM

PAN, YK

机构：

[1] BOSTON COLL,DEPT CHEM,CHESTNUT HILL,MA 02167

[2] BROWN UNIV,DEPT CHEM,PROVIDENCE,RI 02912

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 03期

关键词：

D O I：

10.1016/0009-2614(92)85527-H

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 Moller-Plesset perturbation calculations are carried out for the neon-dimer interaction potential, using an extended basis set augmented by the mid-bond basis functions. Theoretical analysis is given to justify the need and the proper use of bond functions. The calculated potential minimum, 3.12 angstrom, and the energy, - 130.07-mu-hartree, are in close agreement with the results of several empirical potentials.

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页码：162 / 166

页数：5

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