On the diffusion coefficients and stability of van der Waals complex Hg center dot center dot center dot N-2

摘要

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 angstrom, R = 4.38 angstrom, angle O = 64.4 degrees) 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. (c) 2008 Wiley Periodicals, Inc.