Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon-neon interatomic potential and rovibrational spectra
Publication date
2008-01-01
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Series or journal
Molecular Physics
Periodical volume
106
Periodical issue
1
First page
133
Last page
140
Peer-reviewed
✅
Part of the university bibliography
Nein
Language
English
Keyword
Neon ab initio pair potential
Neon analytical potential function
Rovibrational spectra
Abstract
A neon-neon interatomic potential energy curve was derived from quantum-mechanical ab initio calculations using basis sets of up to t-aug-cc-pV6Z quality supplemented with bond functions and ab initio methods up to CCSDT(Q). In addition, corrections for relativistic effects were determined. An analytical potential function was fitted to the ab initio values and utilised to calculate the rovibrational spectra. The quality of the interatomic potential function was tested by comparison of the calculated spectra with experimental ones and those derived from other potentials of the literature. In a following paper the new interatomic potential is applied in the framework of the quantum-statistical mechanics and of the corresponding kinetic theory to determine selected thermophysical properties of neon governed by two-body and three-body interactions.
Version
Not applicable (or unknown)
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