Accurate Relativistic Adapted Gaussian Basis Sets for Francium through Ununoctium without Variational Prolapse and to Be Used with Both Uniform Sphere and Gaussian Nucleus Models

被引：9

作者：

Teodoro, Tiago Quevedo ^{[1
]}

Andrade Haiduke, Roberto Luiz ^{[1
]}

机构：

[1] Univ Sao Paulo, Dept Quim & Fis Mol, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2013年 / 34卷 / 27期

基金：

巴西圣保罗研究基金会;

关键词：

relativistic; basis set; Gaussian type-orbitals; Generator Coordinate; polynomial expansion; ELECTRONIC-STRUCTURE CALCULATIONS; FOCK-ROOTHAAN EQUATION; ZETA BASIS-SETS; MOLECULAR CALCULATIONS; TRIPLE-ZETA; ELEMENTS; HYDROGEN; LR; DISTRIBUTIONS; VERSION;

D O I：

10.1002/jcc.23400

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Accurate relativistic adapted Gaussian basis sets (RAGBSs) for Fr-87 up to (118)Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions. (c) 2013 Wiley Periodicals, Inc.

引用

页码：2372 / 2379

页数：8

共 12 条

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