Volume 6, Issue 2
An Ab Initio Study of the Ground and Low-Lying Excited States of $LiBe^+$

Yang You, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma & Wen-Wang Liu

J. At. Mol. Sci., 6 (2015), pp. 63-71.

Published online: 2015-06

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  • 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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COPYRIGHT: © Global Science Press

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ycl@ldu.edu.cn (Chuan-Lu Yang)

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@Article{JAMS-6-63, author = {You , YangYang , Chuan-LuWang , Mei-ShanMa , Xiao-Guang and Liu , Wen-Wang}, title = {An Ab Initio Study of the Ground and Low-Lying Excited States of $LiBe^+$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.041215.051515a}, url = {http://global-sci.org/intro/article_detail/jams/8190.html} }
TY - JOUR T1 - An Ab Initio Study of the Ground and Low-Lying Excited States of $LiBe^+$ AU - You , Yang AU - Yang , Chuan-Lu AU - Wang , Mei-Shan AU - Ma , Xiao-Guang AU - Liu , Wen-Wang JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 63 EP - 71 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.041215.051515a UR - https://global-sci.org/intro/article_detail/jams/8190.html KW - analytical potential energy function, excited state, spectroscopic parameters. AB -

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.

Yang You, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma & Wen-Wang Liu. (2019). An Ab Initio Study of the Ground and Low-Lying Excited States of $LiBe^+$. Journal of Atomic and Molecular Sciences. 6 (2). 63-71. doi:10.4208/jams.041215.051515a
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