AN ABINITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE (CL2)2 VANDERWAALS HOMODIMER

被引：13

作者：

DEALMEIDA, WB

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 11期

关键词：

D O I：

10.1021/j100113a016

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 (Cl2)2 homodimer has been examined at the Hartree-Fock and MP2 level of theory employing the 6-31+G* basis set. Three stationary points exhibiting T-shaped, parallel, and linear structures have been located and characterized according to the eigenvalues of the Hessian matrix. Zero-point energy corrections and basis set superposition errors have also been evaluated. The minima that have been found are only slightly different in energy with the T-shaped arrangement predicted to be the global minimum energy structure at both HF/6-31+G* and MP2/6-31+G* levels of theory.

引用

页码：2560 / 2563

页数：4

共 45 条

[41] BASIS SET EFFECTS ON THE INTERMOLECULAR INTERACTION ENERGIES OF METHANE DIMERS OBTAINED BY THE MOLLER-PLESSET PERTURBATION-THEORY CALCULATION [J].