An extended Lennard-Jones potential energy function for diatomic molecules: Application to ground electronic states

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Abstract

A new simple analytical diatomic potential energy function that can be considered an extension of the prototypical Lennard-Jones model is proposed and tested. Five- and six-parameter models are considered and these can be easily constructed from widely available low-order vibrational-rotational constants and the dissociation energy. Accuracy tests are carried out on the ground electronic states of sixteen diatomic molecules. The proposed six-parameter function is found to be more accurate than other available few-parameter analytical models for the diatomic potential energy, and has accuracy comparable to that of modern high-level ab initio functions.

Original languageEnglish
Pages (from-to)101-110
Number of pages10
JournalJournal of Molecular Spectroscopy
Volume263
Issue number1
DOIs
Publication statusPublished - Sep 2010

Keywords

  • Analytical diatomic potential
  • Empirical diatomic potential function
  • Extended Lennard-Jones potential

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