Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5139856 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2017 | 28 Pages |
Abstract
This paper investigated the spectroscopic parameters and vibrational properties of 27 Î-S and 60 Ω states of PF+ cation. All the PECs were calculated with the CASSCF method, which was followed by the icMRCI + Q approach. The a4Σâ, b4Î , and D2Î states were inverted with the SOC effect accounted for. The 24Î , 24Σâ, 22Î, 32Î, 32Σ+, 42Σ+, 12Φ, and 22Σâ states were repulsive whether the SOC effect was included or not, but the 52Î and D2Î states became repulsive only with the SOC effect included. The C2Σâ state was very weakly bound. The a4Σâ state had one barrier. The avoided crossings existed between the a4Σâ and 24Σâ states, the 22Σ+ and 32Σ+ states as well as the D2Î and 22Î states. The spectroscopic and vibrational properties were determined. The TDMs between two Î-S states were calculated and the FC factors of some transitions were evaluated. The SOC effect on the spectroscopic and vibrational properties was discussed. Analyses show that the spectroscopic results obtained in this paper can be expected to be reliably predicted ones.184
Keywords
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Hui Liu, Deheng Shi, Jinfeng Sun, Zunlue Zhu,