Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7673060 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 10 Pages |
Abstract
The PECs of eleven Ω states generated from seven Î-S states of SiH radical are calculated by the internally contracted MRCI approach with the Davidson modification. The SO coupling is accounted for with the Breit-Pauli Hamiltonian. Core-valence correlation correction is included with an ACVTZ basis set. Scalar relativistic correction calculations are made by the DKH3 approximation at the level of a cc-pV5Z basis set. Effect of core-electron correlations on the spectroscopic parameters is discussed. The convergent behavior is discussed with respect to the basis set and level of theory. The PECs are extrapolated to the CBS limit. The spectroscopic parameters of Î-S and Ω bound states involved are evaluated. The spectroscopic parameters are in excellent agreement with the measurements. It shows that the spectroscopic parameters of eleven Ω bound states reported here can be expected to be reliable predicted ones.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Deheng Shi, Peiling Li, Zunlue Zhu, Jinfeng Sun,