ALL-ELECTRON DIRAC-FOCK-SLATER SCF CALCULATIONS OF THE AU2 MOLECULE

被引：66

作者：

BASTUG, T

HEINEMANN, D

SEPP, WD

KOLB, D

FRICKE, B

机构：

[1] Fachbereich Physik, Universität Kassel

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 211卷 / 01期

关键词：

D O I：

10.1016/0009-2614(93)80060-3

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：

All-electron Dirac-Fock-Slater SCF calculations of the Au2 molecule have been carried out using relativistic numerical atomic basis functions. In order to get a numerically accurate potential energy curve an improved calculation of the direct Coulomb potential has been taken into account. The relativistic effect in the binding energy, the bond distance and the vibration frequency of the ground state potential energy curve have been studied in comparison with consistent non-relativistic results.

引用

页码：119 / 124

页数：6

共 21 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS OF SMALL ALN (N=2-8) CLUSTERS [J].

BASTUG, T ;

SEPP, WD ;

FRICKE, B ;

HEINEMANN, D ;

KOLB, D .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1992, 22 (03) :641-644

[2] 3-DIMENSIONAL NUMERICAL-INTEGRATION FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

BOERRIGTER, PM ;

VELDE, GT ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 33 (02) :87-113

[3]

CHRISTIANSEN PA, 1985, MOL PHYS, V55, P1762

[4]

DESCLAUX JP, 1969, COMPUT PHYS COMMUN, V1, P216

[5]

Fricke B., 1975, STRUCT BOND, V21, P89

[6]

Huber K. P., 1950, MOL SPECTRA MOL STRU

[7]

LIEBERMAN DA, 1969, COMPUT PHYS COMMUN, V2, P107

[8]

LIEBERMAN DA, 1975, COMPUT PHYS COMMUN, V9, P31

[9] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[10]

PIZLO A, IN PRESS CHEM PHYS L

← 1 2 3 →