SOLUTION OF THE ONE-ELECTRON DIRAC-EQUATION FOR THE HEAVY DIATOMIC QUASI-MOLECULE NIPB109-ELEMENT METHOD( BY THE FINITE)

Authors
DUSTERHOFT C YANG L HEINEMANN D KOLB D
Citation
C. Dusterhoft et al., SOLUTION OF THE ONE-ELECTRON DIRAC-EQUATION FOR THE HEAVY DIATOMIC QUASI-MOLECULE NIPB109-ELEMENT METHOD( BY THE FINITE), Chemical physics letters, 229(6), 1994, pp. 667-670
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
229
Issue
6
Year of publication
1994
Pages
667 - 670
Database
ISI
SICI code
0009-2614(1994)229:6<667:SOTODF>2.0.ZU;2-2
Abstract
A two-dimensional, fully numerical approach to the four-component firs t-order Dirac equation using the finite element method is employed for diatomic systems. Using the Dirac-Fock approximation with only 2601 g rid points we achieve for the heavy quasi-molecule NiPb109+ at R = 0.0 02 au a relative accuracy better than 10(-8) for orbital energies (nuc lear repulsion energies ignored).