An accurate potential model for the a3Σu+ state of the lithium dimer

An accurate Tang–Toennies (TT) model potential is introduced to describe the interatomic potential of the lithium dimer in the a3Σu+ state. With only one well-known parameter, the ionization energy, the new model potential compares favorably with the experimentally fitted Morse/Long-range (MLR) pote...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-06, Vol.24 (21), p.13325-13334
Main Authors: Sheng, Xiaowei, Li, Mengyuan, Tang, K T
Format: Article
Language:English
Subjects:
Dimers
Ionization
Lithium
Mathematical models
Parameters
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:An accurate Tang–Toennies (TT) model potential is introduced to describe the interatomic potential of the lithium dimer in the a3Σu+ state. With only one well-known parameter, the ionization energy, the new model potential compares favorably with the experimentally fitted Morse/Long-range (MLR) potential of Dattani and Le Roy [J. Mol. Spectrosc., 2011, 268, 199] and is in excellent agreement with the state-of-the-art ab initio potential of Lesiuk et al. [Phys. Rev. A, 2020, 102, 062806]. With the known dispersion coefficients and the ionization energy, the new potential requires only two experimental parameters, namely the depth of the potential well De and its location Re. The new potential can be extended to the region of zero separation by the united atom limit.
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp01490d