Theoretical study on photoelectron spectrum of
BCl+ 3 cation in C2A′′ 2 state

doi:10.3969/j.issn.1007-5461.2021.05.014

Abstract

Abstract: Density functional theory has been applied to in-depth study on photoelectron spectrum of BCl+ 3 cation in the C2A′′ 2 state. With the aug-cc-pvtz basis set, the geometries of neutral BCl3, BCl+ 3 cation in ground state, X2A′ 2, and an electronically excited state, C2A′′ 2 , are optimized using three theory levels of PBE0, !B97XD and M06-2X. Then the corresponding vibrational frequencies and the Franck-Condon factors of the BCl3(X1A1) → BCl+ 3 (C2A′′ 2 ) transition are calculated, and the photoelectron spectrum is simulated. By comparing with the high-resolution photoelectron spectrum obtained previously in experiment, the photoelectron spectrum of the C2A′′ 2 band is successfully simulated, then reliable assignments for the observed vibrational progression are obtained. Based on these vibrational assignments, the adiabatic ionization energy (AIE) and vertical ionization energy (VIE) for BCl+ 3 cation in the C2A′′ 2 state have been determined directly as AIE(C2A′′ 2 )=(14.298 ±0.028) eV and VIE(C2A′′ 2 )=(14.405 ±0.028) eV, respectively, and their wrong values reported in previous experiments have been corrected.

Key words: spectroscopy, ionization energy, density functional theory, photoionization, electronically excited state

CLC Number:

O644.1

NING Xiaohan, YU Tongpo, CHEN Yan, SHAN Baokun, ZHOU Xiaoguo∗, LIU Shilin. Theoretical study on photoelectron spectrum of BCl⁺ ₃ cation in C²A′′₂ state[J]. Chinese Journal of Quantum Electronics, 2021, 38(5): 691-698.

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Theoretical study on photoelectron spectrum of BCl⁺ ₃ cation in C²A′′₂ state

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