Ab initio Dirac—Fock self-consistent field calculations for open-shell heavy-atom systems: bonding in AuH+ ion
✍ Scribed by Yasuyuki Ishikawa; Gulzari L. Malli; N.C. Pyper
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 312 KB
- Volume
- 194
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A Dirac-Fock self-consistent field scheme for open-shell molecules is implemented in terms of the generalized coupling operator formalism. The method is applied to the ground state Ft/2 of the AuH + ion in order to evaluate the effects of relativity on chemical bonding of this species. The effects of relativity for the AuH + ion are very pronounced and result in a dramatic bond contraction of 1.01/~ at the SCF level and the predicted bond length for the l"l/2 ground state is 1.56 A for this species. The AuH + ion is predicted to be bound and the computed dissociation energy for its ground Fl/2 state is 0.59 eV at the SCF level. Ab initio fully relativistic DF SCF treatment leads to an order of magnitude larger dissociation energy and force constant for the ground state of the AuH + ion as compared to the non-relativistic SCF treatment.