TY - JOUR
T1 - Kramers' restricted hartree—fock method for polyatomic molecules using ab initio relativistic effective core potentials with spin—orbit operators
AU - Lee, Sang Yeon
AU - Lee, Yoon Sup
PY - 1992/6
Y1 - 1992/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84986506377&partnerID=8YFLogxK
U2 - 10.1002/jcc.540130509
DO - 10.1002/jcc.540130509
M3 - Article
AN - SCOPUS:84986506377
SN - 0192-8651
VL - 13
SP - 595
EP - 601
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 5
ER -