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Chinese Physics, 2005, Vol. 14(8): 1566-1570    DOI: 10.1088/1009-1963/14/8/016
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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+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.
Keywords:  molecular structure and potential function      atomic and molecular collision      trimer      spin-aligned excited state      Murrell-Sorbie function  
Received:  22 January 2005      Revised:  07 March 2005      Accepted manuscript online: 
PACS:  31.15.A- (Ab initio calculations)  
  31.15.vj (Electron correlation calculations for atoms and ions: excited states)  
  34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)  
  33.15.Bh (General molecular conformation and symmetry; stereochemistry)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
  33.15.Fm (Bond strengths, dissociation energies)  
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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