Ab initio study of Hg((1)S(0))center dot center dot center dot H(2) ((1)Sigma(+)(g)) van der Waals complex

作者：Ilcin Michal^*; Lukes Vladimir; Laurinc Viliam; Biskupic Stanislav

来源：Chemical Physics, 2008, 349(1-3): 32-36.

DOI：10.1016/j.chemphys.2008.01.021

• IIb metals
• hydrogen molecule
• intermolecular perturbation theory
• weak interaction
• ab initio
• transport properties

The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals (vdW) complex formed from a mercury atom with hydrogen molecule are presented. Our results indicate the linear geometry (Jacobi coordinates are r(H-H) = 0.743 angstrom and R = 4.12 angstrom) vdW system with the relative small depth of D(e) = 59.6 cm(-1). The physical origin of the stability of the studied vdW structure was analyzed by symmetry adapted perturbation theory. The separation of its interaction energy shows that the dispersion interaction is ca. seven-times stronger than the induction and ca five-times higher than the electrostatic energy. Finally, the temperature dependence of the coefficient of diffusion was simulated from the calculated potential energy surface using collisional model. Theoretical value of 0.51 cm(2) s(-1) very well corresponds with the available experimental value (0.53 cm(2) s(-1)) for T = 238 K.

• 出版日期2008-6-16