Potential energy curves,transition dipole moments,and radiative lifetimes of KBe molecule |
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| Affiliation: | 1.Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;2.College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;3.School of Physics and Electronic Engineering, Yibin University, Yibin 644007, China |
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| Abstract: | An ab initio calculations on the ground and low-lying excited states (X2Σ+, 22Σ+, 32Σ+, 14Π, 24Π, 14Σ+, 24Σ+, and 34Σ+) of KBe molecule have been performed using multireference configuration interaction (MRCI) plus Davidson corrections (MRCI+Q) approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K. The 32Σ+, 14Π, 24Π, 14Σ+, 24Σ+, and 34Σ+ states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves (PECs) calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv'v', Einstein coefficients Av'v', and the radiative lifetimes τv' for the 22Σ+-X2Σ+, 32Σ+-X2Σ+, and 24Π-14Π transitions are predicted at the same time. |
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| Keywords: | potential energy curves transition dipole moment Franck-Condon factors Einstein coefficients |
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