Principles of direct 4-component relativistic SCF: application to caesium auride
1997; Taylor & Francis; Volume: 91; Issue: 5 Linguagem: Inglês
10.1080/002689797171058
ISSN1362-3028
AutoresTrond Saue, Knut Fægri, Trygve Helgaker, Odd Gropen,
Tópico(s)Synthesis and characterization of novel inorganic/organometallic compounds
ResumoA theory of 4-component direct SCF calculations is presented using a quaternion formulation of the Dirac–Fock equations. Screening of integral batches is supplemented with screening on individual integrals and with separate screening of Coulomb and exchange contributions to the Fock matrix. The direct SCF method is applied to study bonding in caesium auride. The caesium–gold bond is found to be highly ionic, with gold present as the anion. A relativistic bond contraction of 41 pm is observed.
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