Ab initio calculation on the analytic potential energy functions for the state a3Σ+u and the state b3Πu of spin-aligned trimer
3Li2

doi:10.1088/1009-1963/14/8/016

中国物理B ›› 2005, Vol. 14 ›› Issue (8): 1566-1570.doi: 10.1088/1009-1963/14/8/016

Ab initio calculation on the analytic potential energy functions for the state a³Σ⁺_u and the state b³Π_u of spin-aligned trimer ³Li₂

刘玉芳¹, 孙金锋², 朱遵略², 施德恒³, 杨向东⁴

(1)Department of Physics, Henan Normal University, Xinxiang 453007, China; (2)Department of Physics, Henan Normal University, Xinxiang 453007, China；Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China; (3)Department of Physics, Henan Normal University, Xinxiang 453007, China；Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China；Department of Foundation, The First Aeronautical College of Air Force, Xinyang 464000, China; (4)Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China

收稿日期:2005-01-22 修回日期:2005-03-07 出版日期:2005-07-13 发布日期:2005-07-13
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10174019).

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

Received:2005-01-22 Revised:2005-03-07 Online:2005-07-13 Published:2005-07-13
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10174019).

摘要/Abstract

摘要： The energies, equilibrium geometries and harmonic frequencies of the triplet excited states (a³Σ⁺_uand b³Π_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 (B_e, α_e, ω_e , and ω_eχ_e) and the force constants (f₂, f₃ and f₄ are calculated. It is found that the spin-aligned triplet excited state b³Π_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 b³Π_u clearly shows that the present work represents a significant improvement in agreement between theories and experiments.

关键词: molecular structure and potential function, atomic and molecular collision, trimer, spin-aligned excited state, Murrell-Sorbie function

Abstract: The energies, equilibrium geometries and harmonic frequencies of the triplet excited states (a³Σ⁺_uand 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 (B_e, $\alpha$_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.

Key words: molecular structure and potential function, atomic and molecular collision, trimer, spin-aligned excited state, Murrell-Sorbie function

中图分类号: (Ab initio calculations)

31.15.A-

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)

施德恒, 孙金锋, 杨向东, 朱遵略, 刘玉芳. Ab initio calculation on the analytic potential energy functions for the state a³Σ⁺_u and the state b³Π_u of spin-aligned trimer ³Li₂[J]. 中国物理B, 2005, 14(8): 1566-1570.

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[J]. Chinese Physics, 2005, 14(8): 1566-1570.

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Ab initio calculation on the analytic potential energy functions for the state a³Σ⁺_u and the state b³Π_u of spin-aligned trimer ³Li₂

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

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