Relativistic and correlation effects on molecular properties .1. The dihalogens F-2, Cl-2, Br-2, I-2, and At-2

被引：164

作者：

Visscher, L

Dyall, KG

机构：

[1] UNIV GRONINGEN,CTR MAT SCI,9747 AG GRONINGEN,NETHERLANDS

[2] NASA,AMES RES CTR,THERMOSCI INST,MOFFETT FIELD,CA 94035

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 22期

关键词：

D O I：

10.1063/1.471636

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：

A benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules F-2, Cl-2, Br-2, I-2, and At-2 are calculated at various levels of theory, using both the Schrodinger and the Dirac-Coulomb-(Gaunt) Hamiltonian. (C) 1996 American Institute of Physics.

引用

页码：9040 / 9046

页数：7

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