Ab initio calculation on the analytic potential energy functions for the state a3Σ+u and the state b3$\Pi$u of spin-aligned trimer 7Li2
Shi De-Heng (施德恒)abc, Sun Jin-Feng (孙金锋)ab, Yang Xiang-Dong (杨向东)b, Zhu Zun-Lue (朱遵略)ab, Liu Yu-Fang (刘玉芳)a
a Department of Physics, Henan Normal University, Xinxiang 453007, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c Department of Foundation, The First Aeronautical College of Air Force, Xinyang 464000, China
Abstract The energies, equilibrium geometries and harmonic frequencies of the triplet excited states (a3Σ+u and b3$\Pi$u of spin-aligned trimer 7Li2 are firstly calculated by using a symmetry adapted cluster-configuration interaction method. The potential curves for the two excited states have least squares fitted by the Murrell--Sorbie function.The spectroscopic data (Be, $\alpha$e, $\omega$e , and $\omega$e$\chi$e) and the force constants (f2, f3 and f4 are calculated. It is found that the spin-aligned triplet excited state b3$\Pi$u is more stable than the ground state X1Σ+g, and that the Murrell--Sorbie function form is suitable not only for the ground state but also for the spin-aligned triplet excited states. Comparison between the theoretical determinations of dissociation energies, equilibrium interatomic distances and harmonic frequencies with the experimental data about a3Σ+u and b3$\Pi$u clearly shows that the present work represents a significant improvement in agreement between theories and experiments.
Received: 22 January 2005
Revised: 07 March 2005
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10174019).
Cite this article:
Shi De-Heng (施德恒), Sun Jin-Feng (孙金锋), Yang Xiang-Dong (杨向东), Zhu Zun-Lue (朱遵略), Liu Yu-Fang (刘玉芳) Ab initio calculation on the analytic potential energy functions for the state a3Σ+u and the state b3$\Pi$u of spin-aligned trimer 7Li2 2005 Chinese Physics 14 1566
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