Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5140041 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2017 | 11 Pages |
Abstract
This work studied the PECs of 22 Î-S states, which were yielded from the first two dissociation limits of PS+ cation. The PECs were calculated using the CASSCF method, followed by the icMRCI + Q approach. Core-valence correlation and scalar relativistic corrections as well as basis set extrapolation were included. Only the 35Σ+ state was repluse without the SOC effect, but the 35Σ+, 15Î, 25Σ+, and 15Σâ states were repulse with the SOC effect included. The 23Î and 21Î states had double wells, but the first well of 23Î state had no vibrational levels and the first well of 21Î state had only one vibrational state. The avoided crossings were found between the 11Î and 21Î states and between the d3Î and 23Î states. The 25Σ+, 15Î , 15Î, b3Î, and c3Σâ states were inverted with the SOC effect accounted for. The spectroscopic properties were evaluated. The vibrational levels of some states and Franck-Condon factors of some transitions were determined. The SOC effect on the spectroscopic results was discussed. Analyses show that the spectroscopic parameters obtained can be expected to be reliably predicted ones.132
Keywords
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Hui Liu, Deheng Shi, Jinfeng Sun, Zunlue Zhu,