DETERMINATION OF THE STRUCTURAL PARAMETERS FOR THE VANDERWAALS COMPLEXES BETWEEN N-2 AND CLF MOLECULES

被引：8

作者：

DEALMEIDA, WB ^{[1
]}

BARKER, DA ^{[1
]}

HINCHLIFFE, A ^{[1
]}

机构：

[1] UNIV MANCHESTER,INST SCI & TECHNOL,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(92)86086-W

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 molecular structure of the weakly bound binary complexes between the N2 and ClF monomeric species have been calculated with the ab initio MO method including electron correlation effects at the second-order Moller-Plesset perturbation theory level employing the STO/6-31 + G* basis set. Geometrical parameters, rotational constants and stabilization energies along with the corresponding zero-point vibrational energy corrections are given. The harmonic frequency analysis at the MP2/6-31 + G* level predicted the existence of four distinct true minimum-energy structures that comprise linear, T-shaped and parallel configurations.

引用

页码：477 / 481

页数：5

共 31 条

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