AB-INITIO MOLECULAR-ORBITAL STUDY OF THE POTENTIAL-ENERGY SURFACE FOR THE HF...CLF BINARY COMPLEX

被引：9

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：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 08期

关键词：

D O I：

10.1063/1.465945

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 potential energy surface for the complex between the HF and CIF monomer units has been comprehensively investigated at the Hartree-Fock self-consistent-field (SCF) level with the 4-31G basis set. Pointwise calculation of a tridimensional surface revealed that several stationary points, characterized as minima and maxima, are present on the minimum energy path. These structures were further fully optimized at the correlated Moller-Plesset second-order perturbation theory (MP2) level of theory employing the 6-31 + G** basis set. Zero-point energy corrections were also evaluated, which, together with a treatment of electron correlation, are found to be needed for the correct determination of the global minimum energy structure.

引用

页码：5917 / 5923

页数：7

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