Polish Journal of Chemistry 72, 1479-1496 (1998)

Robert Moszynskia, Tatiana Koronaa, Tino G.A. Heijmenb, Paul E.S. Wormerb, Ad van der Avoirdb, and Bernhard Schrammc

a Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
b Institute of Theoretical Chemistry, NSR Center, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands
c Physikalisch-Chemisches Institut, Ruprecht--Karls-Universität Heidelberg, Im Neuenheimer Feld 500, D-69120 Heidelberg 1, Germany

Second virial coefficients for atom-molecule complexes from ab initio SAPT potentialsx


Ab initio potentials, calculated by symmetry-adapted perturbation theory, are applied to compute second virial coefficients (including first order quantum corrections) for He-CO, Ne-CO, Ar-H2, He-C2H2, and Ar-CH4 mixtures over a wide range of temperatures. The experimental methods are briefly outlined and the errors in the procedure to obtain mixed virial coefficients from the experimental data are discussed. Very good agreement with the majority of the available experimental data is observed for all systems except Ar-CH4 where calculated virial coefficients are slightly too high in comparison with measured data. Possible reasons for discrepancies between theory and experiment at very low temperatures are discussed.

x This paper is dedicated to the memory of Professor Wlodzimierz Kolos

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