Year: 2015
Author: Yang You, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 63–71
Abstract
By using multi-reference configuration interaction method and large all-electron basis sets aug-cc-pwCV5Z, we have calculated the dense potential energy curves (PECs) of $1¹Σ^+,$ $1³Σ^+,$ $1¹\Pi,$ and $1³\Pi$ states of $LiBe^+$ molecule. Based on the obtained PECs, the analytical potential energy functions (APEF) have been constructed with a Morse long-range potential function and nonlinear least squares method. The rotational and vibrational energy levels of the four states are determined by solving Schrödinger equation of nuclear movement with the APEFs. The spectroscopic parameters are deduced with the obtained rotational and vibrational energy levels.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.041215.051515a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 2 : pp. 63–71
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: analytical potential energy function excited state spectroscopic parameters.