Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7672402 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 11 Pages |
Abstract
The PECs of 28 Ω states generated from 9 Î-S states are studied using the CASSCF method, which is followed by the icMRCI and icMRCI + Q approaches. The 16Σ+, 14Σ+, 16Î , 24Î and 14Î are found to be rather weakly bound states. And the 16Σ+, 14Σ+, 14Î and 16Î are found to be the inverted ones with the SO coupling added. The SO coupling is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian. Core-valence correlation and scalar relativistic corrections are taken into account. All the PECs are extrapolated to the CBS limit. The variation with R of SO coupling constants is briefly discussed. The spectroscopic parameters of 9 Î-S and 28 Ω states are evaluated. The splitting energy in the X2Î Î-S state is determined as about 864.92 cmâ1, which agrees favorably with the measurements of 891.80 cmâ1. Moreover, other spectroscopic parameters of Î-S and Ω states involved are also in excellent agreement with available measurements. It shows that the spectroscopic parameters reported here can be expected to be reliable predicted ones.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Deheng Shi, Peiling Li, Jinfeng Sun, Zunlue Zhu,