State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\left(b,1^{3}Π_{u}\right)$

Nikesh S. Dattani; Robert J. Le Roy

paper

State of the art for ab initio vs empirical potentials for predicting 6e $^{-}$ excited state molecular energies: Application to Li $_{2} (b, 1^{3} Π_{u})$

arXiv:1508.07184

Abstract

We build the first analytic empirical potential for the most deeply bound $\mbox{Li}_{2}$ state: $b (1^{3} Π_{u})$ . Our potential is based on experimental energy transitions covering $v = 0 - 34$ , and very high precision theoretical long-range constants. It provides high accuracy predictions up to $v = 100$ which pave the way for high-precision long-range measurements, and hopefully an eventual resolution of the age old discrepancy between experiment and theory for the $\mbox{Li}\left(2^{2}S\right)+\mbox{Li}\left(2^{2}P\right)$ $C_{3}$ value. State of the art ab initio calculations predict vibrational energy spacings that are all in at most 0.8 cm $^{- 1}$ disagreement with the empirical potential.

Feedback encouraged. 16 pages, 3 figures

State of the art for ab initio vs empirical potentials for predicting 6e− excited state molecular energies: Application to Li2​(b,13Πu​)

Abstract

State of the art for ab initio vs empirical potentials for predicting 6e $^{-}$ excited state molecular energies: Application to Li $_{2} (b, 1^{3} Π_{u})$