A FINITE-NUCLEUS MODEL FOR RELATIVISTIC ELECTRONIC-STRUCTURE CALCULATIONS USING A DOUGLAS-KROLL-TRANSFORMED HAMILTONIAN

被引：23

作者：

CHANDRA, P ^{[1
]}

HESS, BA ^{[1
]}

机构：

[1] UNIV BONN,INST PHYS & THEROET CHEM,D-53115 BONN,GERMANY

来源：

THEORETICA CHIMICA ACTA | 1994年 / 88卷 / 03期

关键词：

DOUGLAS-KROLL TRANSFORMATION; GAUSSIAN FINITE-NUCLEUS MODEL; FINITE NUCLEUS;

D O I：

10.1007/BF01113613

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：

We report the implementation of a Gaussian finite-nucleus model in the framework of the spin-free no-pair Hamiltonian obtained from the Douglas-Kroll transformation of the no-pair operator with external-field projectors. The finite nucleus regularizes the weak singularity of the wavefunction at the locations of the nuclei and provides a means for efficient exponent optimization using a spin-averaged relativistic one-component operator. We report and discuss basis sets for the gold atom obtained from various optimization procedures, making use of a point nucleus as well as employing various finite-nucleus models.

引用

页码：183 / 199

页数：17

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