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

Authors
BASTUG T HEINEMANN D SEPP WD KOLB D FRICKE B
Citation
T. Bastug et al., ALL-ELECTRON DIRAC-FOCK-SLATER SCF CALCULATIONS OF THE AU2 MOLECULE, Chemical physics letters, 211(1), 1993, pp. 119-124
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
211
Issue
1
Year of publication
1993
Pages
119 - 124
Database
ISI
SICI code
0009-2614(1993)211:1<119:ADSCOT>2.0.ZU;2-Z
Abstract
All-electron Dirac-Fock-Slater SCF calculations of the Au2 molecule ha ve been carried out using relativistic numerical atomic basis function s. In order to get a numerically accurate potential energy curve an im proved calculation of the direct Coulomb potential has been taken into account. The relativistic effect in the binding energy, the bond dist ance and the vibration frequency of the ground state potential energy curve have been studied in comparison with consistent non-relativistic results.