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On the diffusion coefficients and stability of van der Waals complex Hg… N 2
Author(s) -
Ilc̆in Michal,
Lukeš Vladimír,
Buc̆inský Lukáš,
Laurinc Viliam,
Biskupic̆ Stanislav
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21744
Subject(s) - van der waals force , van der waals surface , chemistry , van der waals strain , van der waals radius , ab initio , london dispersion force , bent molecular geometry , theorem of corresponding states , perturbation theory (quantum mechanics) , atomic physics , molecule , molecular physics , physics , quantum mechanics , organic chemistry
The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals complex formed from a mercury atom and a nitrogen molecule are presented. Our calculations indicate the bent orientation (Jacobi coordinates are r N N = 1.103 Å, R = 4.38 Å, angle θ = 64.4°) of the van der Waals (vdW) system with a well depth D e = 89.1 cm −1 . The physical origin of the stability of the studied vdW structure was analyzed by the Symmetry Adapted Perturbation Theory. The separation of its interaction energy shows that the dispersion interaction is approximately two‐times stronger than the induction one and approximately four‐times higher than the electrostatic energy. The theoretical coefficient of diffusion is in good agreement with the experimental value. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008