KRAMERS RESTRICTED HARTREE-FOCK METHOD FOR POLYATOMIC-MOLECULES USING ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIALS WITH SPIN ORBIT OPERATORS

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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.
Publisher
JOHN WILEY SONS INC
Issue Date
1992-06
Language
English
Article Type
Article
Keywords

TIME-REVERSAL SYMMETRY; ELECTRONIC-STRUCTURE; NEGATIVE-IONS; CHEMISTRY; SYSTEMS; HBR

Citation

JOURNAL OF COMPUTATIONAL CHEMISTRY, v.13, no.5, pp.595 - 601

ISSN
0192-8651
URI
http://hdl.handle.net/10203/65847
Appears in Collection
CH-Journal Papers(저널논문)
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