Computational and spectroscopic investigation of
two lowest electronic states of I+2

doi:10.3969/j.issn.1007-5461.2022.04.001

Abstract

Abstract: Four lowest Ω substates (X2Π3=2;g, X2Π1=2;g, A2Π3=2;u and A2Π1=2;u) of the I+2 cation are studied by high-precision ab initio calculations, and the calculated results are compared with the experimental high-resolution spectra of literatures. Firstly, the potential energy curves of the four Ω substates are calculated using the multi-reference configuration interaction (MRCI) method, and the rovibrational levels of these electronic states are derived by solving the radial Schr¨odinger rovibrational equation. Then, molecular constants are obtained by fitting energy levels to a spectroscopic model, and based on the fitted spectroscopic constants and calculated transition dipole moment matrix elements, line strengths of vibronic bands in the A2Π3=2;u - X2Π3=2;g system for 45 bands with ′ = 11 − 19 and ′′ = 1 − 5 have been derived, and the Einstein A coefficients are employed to compute radiative lifetimes of the ′ = 11 − 19 vibrational levels of the A2Π3=2;u state. Finally, based on the calculated predissociation lifetimes of the higher vibrational levels, the predissociation mechanism of the A2Π1=2;u state is discussed.

Key words: spectroscopy, potential energy curve, Einstein A coefficients, line strength, predissociation

CLC Number:

O561.3

WANG Zeyu, CUI Qi, HE Xiaohu, LU Danhua, QIU Xuanbing, HE Qiusheng, LAI Yunzhong, LI Chuanliang∗. Computational and spectroscopic investigation of two lowest electronic states of I₊²[J]. Chinese Journal of Quantum Electronics, 2022, 39(4): 477-484.

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Computational and spectroscopic investigation of two lowest electronic states of I₊²

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