Ab initio calculation on the analytic potential energy functions for the state a3∑u+ and the state b3∏u of spin-aligned trimer 7Li2

• 来源期刊: 中国物理（英文版）
• 关键词: molecular structure and potential function atomic and molecular collision trimer spinaligned excited state Murrell-Sorbie function
• 年，卷（期）: 2005,（8）
• 页码范围: 1566-1570
• 页数: 5页
• 语种: 英文

摘要

The energies, equilibrium geometries and harmonic frequencies of the triplet excited states (a3∑u+ and b3∏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, αe, ωe, and ωeχe) and the force constants (f2, f3 and f4) are calculated. It is found that the spin-aligned triplet excited state b3∏u is more stable than the ground state X1∑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 agreement between theories and experiments.