Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1$\Pi$ of 7LiH
Shi De-Heng(施德恒)a) b) c)†, Liu Yu-Fang(刘玉芳)b), Sun Jin-Feng(孙金锋)b) c), Zhu Zun-Lüe(朱遵略)b) c) and Yang Xiang-Dong(杨向东)c)
a College of Physics & Electronic Engineering, Xinyang Normal University, Xinyang 464000, China; b College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract The reasonable dissociation limit of the second excited singlet state B1$\Pi$ of 7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B1$\Pi$ state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B1$\Pi$ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B1$\Pi$ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B1$\Pi$ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.
Received: 23 June 2006
Revised: 10 July 2006
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of
China (Grant No~10174019), Henan Innovation for University Prominent
Research Talents (2006KYCX002) and the Natural
Science Foundation of Henan Province, China (Grant No~2006140008).
Cite this article:
Shi De-Heng(施德恒), Liu Yu-Fang(刘玉芳), Sun Jin-Feng(孙金锋), Zhu Zun-Lüe(朱遵略) and Yang Xiang-Dong(杨向东) Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1$\Pi$ of 7LiH 2006 Chinese Physics 15 2928
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