TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the noble gases Ar, Kr, Xe and Rn

Christof Hättig and Bernd Artur Heß
Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

J. Phys. Chem. 100, 6243-6348 (1996)
Received: September 20, 1995; In Final Form: January 12, 1996

Using the recently developed time-dependent second-order Møller-Plesset perturbation theory (TDMP2), we have calculated correlated frequency-dependent multipole polarizabilities for the noble gases Argon through Radon. To get accurate results, i.e., near the TDMP2 basis set limit, we considered large one particle basis sets, optimized for polarizability calculations. With the exception of Argon, where we assumed relativistic effects to be neglegible, we employed the spin-free Hamiltonian obtained by means of a Douglas-Kroll transformation to treat relativistic and correlation effects on equal footing. Where reference data is available, the results for the static values and for the first cauchy moments of all polarizabilities considered are in good agreement with the best theoretical and experimental data. Utilizing these results, we have calculated improved dispersion coefficients for interactions involving the rare gas atoms Ar through Rn, which are estimated to be accurate within a few percent.

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