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
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
