Title: 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
Authors: Hellmann, Robert 
Bich, Eckard
Vogel, Eckhard
Language: eng
Keywords: Neon ab initio pair potential;Neon analytical potential function;Rovibrational spectra
Issue Date: 1-Jan-2008
Document Type: Article
Journal / Series / Working Paper (HSU): Molecular Physics
Volume: 106
Issue: 1
Page Start: 133
Page End: 140
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.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00268976
Publisher DOI: 10.1080/00268970701843147
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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