RELATIVISTIC ALL-ELECTRON MOLECULAR HARTREE-FOCK-DIRAC-(BREIT) CALCULATIONS ON CH4, SIH4, GEH4, SNH4, PBH4

被引：70

作者：

VISSER, O ^{[1
]}

VISSCHER, L ^{[1
]}

AERTS, PJC ^{[1
]}

NIEUWPOORT, WC ^{[1
]}

机构：

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

来源：

THEORETICA CHIMICA ACTA | 1992年 / 81卷 / 06期

关键词：

RELATIVISTIC ABINITIO CALCULATIONS; HARTREE-FOCK-DIRAC METHOD; BREIT INTERACTION; TETRAHEDRAL HYDRIDES;

D O I：

10.1007/BF01134864

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：

Results and details of molecular Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, and PbH4 obtained with the MOLFDIR(C) program package are presented and compared with other calculations and experimental results. The relativistic ground state energies (including the Breit interaction) of the atoms C, Si, Ge, Sn, and Pb, necessary for reference purposes, have been calculated using a small relativistic CI. One of our findings is that for the heavier systems perturbation theory over-estimates the relativistic bond length contraction. The Breit interaction has only a small effect on the bond lengths.

引用

页码：405 / 416

页数：12

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