Calculation of contributions of one- and two-electron spin-orbit coupling terms to the parity-violating energy shifts for amino acids and helical alkanes

Rigorous calculations were performed for spin-orbit coupling terms of the Breit–Pauli Hamiltonian in the calculation of the parity-violating energy shifts Epν using the sum-over-state perturbation theory, and the role of one-electron and two-electron spin-orbit coupling terms was examined. Calculati...

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Bibliographic Details
Published in:The Journal of chemical physics 1998-02, Vol.108 (5), p.2041-2043
Main Authors: Kiyonaga, Hiroshi, Morihashi, Kenji, Kikuchi, Osamu
Format: Article
Language:English
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Summary:Rigorous calculations were performed for spin-orbit coupling terms of the Breit–Pauli Hamiltonian in the calculation of the parity-violating energy shifts Epν using the sum-over-state perturbation theory, and the role of one-electron and two-electron spin-orbit coupling terms was examined. Calculations on amino acids and helical n-alkanes have suggested that inclusion of one-center terms both of one- and two-electron spin couplings is sufficient to estimate the Epν values quantitatively.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.475583