Ab initio basis set study of the CO•••He van der Waals interaction

被引：4

作者：

Salazar, MC ^{[1
]}

Paz, JL ^{[1
]}

Hernández, AJ ^{[1
]}

机构：

[1] Univ Simon Bolivar, Dept Quim, Caracas 1080A, Venezuela

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 493卷

关键词：

Van der Waals; ab-initio calculations; carbon monoxide;

D O I：

10.1016/S0166-1280(99)00233-X

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 ab initio potential energy surface for the weakly bound van der Waals CO He has been performed in the framework of the supermolecule approach, using fourth order Moller-Plesset perturbation theory with different basis sets, constructed to give accurate values for the electric moments and polarizabilities, supplemented by bond functions placed at the midpoint along the line joining He with the center of mass of CO. All atom-centered basis sets explored in the present study predict single-minimum near collinear C-O ... He optimum structures. Near T-shaped optimum structures are predicted when these basis sets are augmented with a set of bond functions located in the middle of the van der Waals bond, in agreement with recent experimental and ab initio potentials. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：133 / 137

页数：5

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