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 - <p style="text-align: justify;">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.</p>