Ab initio potential-energy curves for the molecular ions NeH+ and ArH+

David M. Hirst, Martyn F. Guest, Alistair P. Rendell

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18 Citations (Scopus)

Abstract

Potential energy curves for the X1+ ground states of the molecular ions NeH+ and ArH+ have been obtained from ab initio calculations in which large basis sets were used. Electron correlation was taken into account by the configuration interaction, MP2 and coupled-cluster methods. In order to get satisfactory agreement with experimental spectroscopic data it was found to be important to employ a size-consistent method for the treatment of electron correlation and to include a correction for the basis set superposition error. In the best calculations, transition wavenumbers are obtained within 0·3% of the experimental values.

Original languageEnglish
Pages (from-to)279-290
Number of pages12
JournalMolecular Physics
Volume77
Issue number2
DOIs
Publication statusPublished - 10 Oct 1992
Externally publishedYes

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