Title: State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties
Authors: Hellmann, Robert 
Jäger, Benjamin
Bich, Eckard
Language: eng
Issue Date: 21-Jul-2017
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 147
Issue: 3
A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.
Organization Units (connected with the publication): Universität Rostock
ISSN: 1089-7690
Publisher DOI: 10.1063/1.4994267
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