ABINITIO STUDIES OF THE STRUCTURE AND ENERGIES OF THE NO-HE AND NO-AR COMPLEXES

被引：7

作者：

CHALASINSKI, G ^{[1
]}

KUKAWSKATARNAWSKA, B ^{[1
]}

机构：

[1] SO ILLINOIS UNIV,DEPT CHEM & BIOCHEM,CARBONDALE,IL 62901

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 09期

关键词：

D O I：

10.1021/j100372a018

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 structure and energy of the NO-(3Σ- )⋯He(1S) system have been studied by means of the Moller-Plesset perturbation theory. The potential energy surface was found to be very flat and fairly isotropic, with three shallow minima. The global minimum was found for the collinear configuration N-O⋯He, RNO = 1.28 Å, ROHe = 3.25 Å, and De = 69 cm-1. For the same configuration we also studied the NO-(3Σ-)⋯Ar(1S) complex and found the well parameters ROAr = 3.25 Å and De = 509 cm-1, to be compared with the experimental estimate of De = 460 cm-1. In both systems the electron correlation contribution is very important and constitutes about half of the total interaction energy. © 1990 American Chemical Society.

引用

页码：3450 / 3454

页数：5

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