On the inclusion of the Breit interaction term in the closed-shell generator coordinate Dirac-Fock formalism

被引:32
作者
Jorge, FE
daSilva, ABF
机构
[1] UNIV SAO PAULO, INST QUIM SAO CARLOS, DEPT QUIM & FIS MOL, BR-13560970 SAO CARLOS, SP, BRAZIL
[2] UNIV FED ESPIRITO SANTO, DEPT FIS CCE, BR-29060900 VITORIA, ES, BRAZIL
关键词
D O I
10.1063/1.472390
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 generator coordinate Dirac-Fock formalism with the inclusion of the frequency-independent Breit interaction term is presented. The integration of the Dirac-Fock equations is performed through an integral discretization technique in order to preserve the continuous character of the original generator coordinate formalism. The inclusion of the Breit interaction term in the generator coordinate Dirac-Fock formalism is assessed through Dirac-Fock-Breit calculations for the relativistic closed-shell atoms with d and f orbitals, i.e., from zinc (Z=30) up to nobelium (Z=102), by using a universal Gaussian basis set generated previously by employing the generator coordinate Dirac-Fock method. The Dirac-Fock-Breit energy results presented in this work are the best, so far, obtained for the relativistic closed-shell atoms from Zn (Z=30) through No (Z=102) by using Gaussian-type functions, and show the efficacy of the generator coordinate Dirac-Fock method in performing accurate Dirac-Fock-Breit calculations. (C) 1996 American Institute of Physics.
引用
收藏
页码:5503 / 5509
页数:7
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