The structure of molecular effective potentials in compounds of heavy elements, with application to I2

Abstract

A new expression of the Phillips–Kleinman pseudopotential for many-valence-electron molecules is proposed. All remaining terms in the valence Hamiltonian, represented by a local potential, are evaluated from ab initio expressions based on the form of the atomic Fock operator. Sample calculations are reported for the orbital energies, equilibrium bond length, and vibrational frequency of the ground state of the I2 molecule.

Pseudopotential SCF-MO studies of hypervalent compounds

“…[ 131, near Hartree-Fock [ 141 and others [7] ) and as close to the experimental ionization potentials [ 15,161 derived from photoelectron spectra as would be expected. Our results for IF, corroborated as mentioned above, and for IF, and IFS, which have received scant treatment by ab initio methods, are quite different from those reported by Rode [21] who carried out all-electron SCF-MO calculations based on Gaussianlobe orbitals.…”

The theoretical approach to surface chemistry and heterogeneous catalysis

“…Many recipes for constructing the pseudopotentials are available in the literature, and we choose to use the so-called NOCOR formalism [34]. The interaction of a CO molecule with clusters made of 2-7 Pd atoms have been investigated on the triangular, bridged, and top positions [35].…”