AB-INITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE ETHYLENE-SULFUR DIOXIDE COMPLEX

被引：6

作者：

DEALMEIDA, WB

机构：

[1] Departamento de Quimica, ICEx, U.F.M.G., Pampulha, CP 702, Belo Horizonte

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(94)01230-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 ground state potential energy surface for the C2H4...SO2 complex has been extensively investigated at the Hartree-Fock (HF) level of theory employing the 6-31G** basis set. Electron correlation effects were assessed by second-order Moller-Plesset perturbation theory in single point calculations at the HF/6-31G** optimized geometry. Various stationary points have been located and characterized through harmonic frequency analysis. The ab initio predicted global minimum energy structure is in agreement with an experimental microwave study.

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页码：283 / 288

页数：6

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