Kramers' restricted hartree—fock method for polyatomic molecules using ab initio relativistic effective core potentials with spin—orbit operators

Sang Yeon Lee, Yoon Sup Lee

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

A two‐component Kramers' restricted Hartree–Fock method (KRHF) has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin–orbit operators at the Hartree–Fock (HF) level and produces molecular spinors obeying the double group symmetry. The KRHF program enables the variational calculation of spin–orbit interactions at the HF level. KRHF calculations have been performed for the HX, X2, XY(X, Y = I, Br), and CH3I molecules. It is demonstrated that the orbital energies from KRHF calculations are useful for the interpretation of spin‐orbit splittings in photoelectron spectra. In all molecules studied, bond lengths are only slightly expanded, harmonic vibrational frequencies are reduced, and bond energies are significantly decreased by the spin–orbit interactions.

Original languageEnglish
Pages (from-to)595-601
Number of pages7
JournalJournal of Computational Chemistry
Volume13
Issue number5
DOIs
StatePublished - Jun 1992

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