Ab initiopotential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon–neon interatomic potential and rovibrational spectra

2008/01/10 by Robert Hellmann, Eckard Bich, Eckhard Vogel +1 · 138 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Argon #Atmospheric Ozone and Climate #Atom (system on chip) #Atomic physics #Chemistry #Computational chemistry #Excited state #Interatomic potential #Molecular dynamics #Neon #Physics #Quantum, superfluid, helium dynamics #Rotational–vibrational spectroscopy #Spectral line

paper · open access · doi:10.1080/00268970701843147

published in Molecular Physics 106(1), 133-140 (Taylor & Francis)

openalex publication_date 2008/01/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

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.

Citations

• The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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