Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn,n = 1, 2, 4, 6)

✍ Scribed by Styszy?ski, Jacek; Cao, Xiaoping; Malli, Gulzari L.; Visscher, Lucas

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 175 KB
• Volume: 18
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19970415)18:5<601::aid-jcc1>3.0.co;2-r

✦ Synopsis

The MOLFDIR package of programs is used to perform fully relativistic all-Ž electron Dirac᎐Fock and Dirac᎐Fock᎐Breit calculations for the the XeF n s n . 1, 2, 4, 6 molecules assuming experimental symmetries. The Xe᎐F bound length for XeF , XeF , and XeF is optimized and the total ground-state energies are 2 4 6

reported. The variation of the relativistic energy and the Breit correction with the internuclear distance is plotted. The role of relativistic corrections in the proper prediction of the Xe᎐F distance and the dissociation energy of the molecule is discussed. The problem of the reduction of the number of scalar two-electron integrals is studied. Our results illustrate the possibilities, difficulties, and limitations of the finite basis Dirac᎐Fock calculations for polyatomic molecules of different symmetries.