Simon Fraser University
Chemistry
Relativistic Hartree–Fock–Roothaan (RHFR) self-consistent field theory for molecules developed by Malli and Oreg (J Chem Phys 63, 830, 1975) is reviewed. Ab initio all-electron fully relativistic Dirac–Fock and the corresponding... more
Investigation of the stability characteristics of Hartree-Fock functions leads to conclusions of interest in relation to the functions of positive ions. These considerations, in conjunction with an existing modified SCF formalism, make it... more
Our ab initio all-electron fully relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree-Fock calculations predict the DF relativistic and NR energies for the reaction: Sg + 6 CO → Sg(CO)6 as −7.39 and −6.96 eV, respectively, i.e.,... more
Dirac scattered-wave (DSM) calculations are presented for the octahedral Au 62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the... more