2017/08/03 by Paul Jerabek, Odile Smits, Odile R. Smits +2
Physics and Astronomy · Earth and Planetary Sciences · #Quantum, superfluid, helium dynamics #Advanced Chemical Physics Studies #High-pressure geophysics and materials
paper · doi:10.1080/00268976.2017.1359347
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 Xe2 obtained from a numerical solution of the rovibrational Schrödinger 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.