2008/01/10 by Robert Hellmann, Eckard Bich, Eckhard Vogel +1 · 1 citation
Physics and Astronomy · Earth and Planetary Sciences · #Quantum, superfluid, helium dynamics #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate
paper · doi:10.1080/00268970701843147
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.