A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

作者：Jerabek Paul; Smits Odile; Pahl Elke; Schwerdtfeger Peter^*

来源：Molecular Physics, 2018, 116(1): 1-8.

DOI：10.1080/00268976.2017.1359347

• Xenon many-body potential
• relativistic coupled-cluster
• spectroscopic constants
• solid-state calculations

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting for both basis set superposition and incompleteness errors. The data obtained is fitted to a computationally efficient extended Lennard-Jones potential form and to a modified Tang-Toennies potential function treating the short-and long-range part separately. The vibrational spectrum of Xe-2 obtained from a numerical solution of the rovibrational Schrodinger equation and subsequently derived spectroscopic constants are in excellent agreement with experimental values. We further present solid-state calculations for xenon using a static many-body expansion up to fourth-order in the xenon interaction potential including dynamic effects within the Einstein approximation. Again we find very good agreement with the experimental (face-centred cubic) lattice constant and cohesive energy.
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• 出版日期2018