Premium
Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes
Author(s) -
Sládek Vladimír,
Lukeš Vladimír,
Ilčin Michal,
Biskupič Stanislav
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22904
Subject(s) - ab initio , chemistry , virial coefficient , van der waals force , thermodynamics , perturbation theory (quantum mechanics) , computational chemistry , helium , physics , molecule , quantum mechanics , organic chemistry
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. © 2012 Wiley Periodicals, Inc.