Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab initio Effective Hamiltonian Calculations on the Valence States of SiH, $SiH^+$, PH and $PH^+$

  • Park Jong Keun (Department of Chemistry,Pusan National University) ;
  • Sun Hosung (Department of Chemistry,Pusan National University)
  • Published : 1992.08.20
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Abstract

The second order ab initio effective valence shall Hamiltonian ($H^v$) which is based on quasidegenerate many-body perturbation theory is applied to the SiH, PH, and their positive ions. A singie Hv computation for the neutral molecule is used for a whole set of valence states of a molecule and its ion simultaneously. The low-lying valence state potential energy curves of SiH, PH and their positive ions are computed. And various spectroscopic constants of the low-lying bound valence states are determined from the potential energy curves. The $H^v$ results are found to be in good agreement with other theoretical and experimental data.

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  1. Valence electronic states of SiH<sup>2+<> by ab initio effective valence shell hamiltonian vol.99, pp.3, 1992, https://doi.org/10.1063/1.465302