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

Carl S. Ewig, Roman Osman, John R. Van Wazer

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

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.

Original languageEnglish
Pages (from-to)3557-3561
Number of pages5
JournalJournal of Chemical Physics
Volume66
Issue number8
DOIs
StatePublished - 1977
Externally publishedYes

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