STRUCTURE AND ENERGETICS OF SO2-X(-)(X=F, CL, BR, AND I) COMPLEXES

被引：1

作者：

LATAJKA, Z ^{[1
]}

RATAJCZAK, H ^{[1
]}

WASIF, S ^{[1
]}

SALAMA, SB ^{[1
]}

机构：

[1] SULTAN QABOOS UNIV, COLL SCI, DEPT CHEM, MASQAT, OMAN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 333卷 / 03期

关键词：

D O I：

10.1016/0166-1280(94)03938-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 structure and energetics of the complexes formed between SO2 and X(-) (where X=F, Cl, Br, and I) were investigated using an ab initio method at the electron correlation level with effective core potential double-zeta valence basis set with polarization functions. It has been found that the minimum on the potential energy surface corresponds to the pyramidal C-s structure of the complexes whereas the planar C-2v structure is the transition state for the inversion process. The stability of the SO2-X(-) complexes fall in the order SO2-F- > SO2-Cl- > SO2-Br- > SO2-I- which is in agreement with experimental data.

引用

页码：291 / 296

页数：6

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