Ab initio calculation of structure and transport properties of He...X (X = Zn, Cd, Hg) van der Waals complexes

• Published in: Journal of computational chemistry Vol. 33; no. 7; pp. 767 - 778
• Main Authors: Sládek, Vladimir, Lukes, Vladimír, llcin, Michal, Biskupic, Stanislav
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.03.2012; Wiley Subscription Services, Inc
• Subjects: bond-functions; CBS; Comparative analysis; DCBS; Helium; molecular dynamics simulation; Molecules; second virial coefficient; transport coefficients; van der Waals; Viscosity; weak interactions
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.22904

The ground state ab initio CCSD(T) potential curves using various basis sets (aug-cc-pVXZ-PP (X = D, T, Q, 5)) is obtained for the dimers of helium with IIb group metals. The effect of the position of the (mid) bond-functions on the interaction energy is discussed. A Symmetry Adapted Perturbation Theory decomposition of the interaction energy is provided and the trends in the dimer stabilizing and destabilizing contributions are depicted. The spline fitted potential curves are applied together with rigorous statistical formulae in order to obtain the transport coefficients (viscosity coefficients, diffusion coefficients) and the second virial coefficient both for pure constituents and mixtures. The obtained theoretical results are compared with available experimental data. Molecular dynamics is used to obtain reliable values of the diffusion coefficients for all the systems under study. [PUBLICATION ABSTRACT]