Issue 40, 2022

A semiempirical potential for alkali halide diatoms with damped interactions I. Rittner potential

Abstract

A new semiempirical potential is described for the ground state X1Σ+ of the alkali halide diatoms. The model potential is the first to account for the damping of all the electrostatic and induction potential terms as well as of the long-range dispersion potential. Accordingly, the potential does not have a negative singularity at vanishingly small internuclear distances and is the first Rittner-type model with a realistic dependence of the repulsion at short distances. The new potential is tested by comparing with ab initio potentials, which presently are only available in the well region for the molecules LiF, LiCl and CsI. The three parameters of the new potential are determined by fitting the latest experimental parameters for the well depth De, bond distance Re and vibrational frequency ωe. The new potential is in good agreement with the ab initio potentials.

Graphical abstract: A semiempirical potential for alkali halide diatoms with damped interactions I. Rittner potential

Article information

Article type
Paper
Submitted
25 jul 2022
Accepted
28 sep 2022
First published
29 sep 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 24823-24833

A semiempirical potential for alkali halide diatoms with damped interactions I. Rittner potential

X. Sheng, K. T. Tang and J. P. Toennies, Phys. Chem. Chem. Phys., 2022, 24, 24823 DOI: 10.1039/D2CP03405K

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