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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

 
Title
Effective Valence Shell Hamiltonian Calculations on Spin-Orbit Coupling of SiH, SiH+, and SiH2+
Author
Ye Won Chang, Hosung Sun
Keywords
Effective Hamiltonian, Spin-orbit coupling, SiH
Abstract
Recently the ab initio effective valence shell Hamiltonian method Hv has been extended to treat spin-orbit coupling in atoms or molecules. The quasidegenerate many-body perturbation theory based Hv method has an advantage of determining the spin-orbit coupling energies of all valence states for both the neutral species and its ions with a similar accuracy from a single computation of the effective spin-orbit coupling operator. The new spin-orbit Hv method is applied to calculating the fine structure splittings of the valence states of SiH, SiH+, and SiH2+ not only to assess the accuracy of the method but also to investigate the spin-orbit interaction of highly excited states of SiH species. The computed spin-orbit splittings for ground states are in good agreement with experiment and the few available ab initio computations. The ordering of fine structure levels of the bound and quasi-bound spin-orbit coupled valence states of SiH and its ions, for which neither experiment nor theory is available, is predicted.
Page
723 - 727
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