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

• Autorzy: Moszynski, R. , Korona, T. , Heijmen, T.G.A. , Wormer, P.E.S. , Avoird, A. van der , Schramm, B.
• Języki publikacji: EN

Abstrakty

EN

Ab initio potentials, calculated by symmetry-adapted perturbation theory, are applied to compute second virial ciefficients (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 temperature are discussed.

Słowa kluczowe

EN

second virial coefficients; van der Waals complexes; intermolecular interactions; symmetry-adapted perturbation theory

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1479-1496
• Opis fizyczny: Bibliogr., 48 poz., tab., wykr.

Twórcy

autor

Moszynski, R.

autor

Korona, T.

autor

Heijmen, T.G.A.

autor

Wormer, P.E.S.

autor

Avoird, A. van der

autor

Schramm, B.

• Department of Chemistry University of Warsaw Pasteura 1 02-093 Warsaw Poland