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Conformal Analytical Potential for All the Rare Gas Dimers over the Full Range of Internuclear Distances

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Toennies,  Jan Peter
Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society;

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Citation

Sheng, X., Toennies, J. P., & Tang, K. (2020). Conformal Analytical Potential for All the Rare Gas Dimers over the Full Range of Internuclear Distances. Physical Review Letters, 125: 253402. doi:10.1103/PhysRevLett.125.253402.


Cite as: http://hdl.handle.net/21.11116/0000-0007-AF06-E
Abstract
An analytical model for the potential between two rare gas atoms at distances between R = 0 to R → ∞ is assumed to be conformal with the previously published potential for He2 [J. Chem. Phys. 142, 131102 (2015)]. The potential curves of the rare gas dimers all have the same shape and only depend on the well parameters De and Re. The potentials and the vibrational levels for the 11 homonuclear and heteronuclear dimers for which recent ab initio calculations are available agree, within several percent, with the ab initio results. For the other rare gas dimers, the new potential provides the first realistic estimates for the potentials.