Kramers' unrestricted Hartree-Fock and second-order Møller-Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH3I

Yong Suk Kim, Sang Yeon Lee, Won Seok Oh, B. O.Hyun Park, Young Kyu Han, S. U.Jin Park, Yoon Sup Lee

Research output: Contribution to journalArticlepeer-review

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Abstract

The Kramers' restricted Hartree-Fock (KRHF) and second-order Møller-Plesset perturbation (KRMP2) methods using relativistic effective core potentials (RECP) with spin-orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestricted methods, the KUHF and KUMP2 methods are capable of qualitatively describing the bond breaking for a single bond. As a result, it is possible to estimate spin-orbit effects along the dissociation curve at the HF and MP2 levels of theory as is demonstrated by the test calculations on the ground states of HI and CH3I. Since the energy lowering due to spin-orbit interactions is larger for the I atom than for the closed-shell molecules, dissociation energies are reduced and bond lengths are slightly elongated by the inclusion of the spin-orbit interactions.

Original languageEnglish
Pages (from-to)91-98
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume66
Issue number1
DOIs
StatePublished - 1998

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