title: The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.
abstract: The recent approach presented by Becke and Johnson [J. Chem. Phys. 122, 154104 (2005); 123, 024101 (2005); 123, 154101 (2005); 124, 174104 (2006); 124, 014104 (2006)] for the evaluation of dispersion interactions based on the properties of the exchange-hole dipole moment is combined with a Hirshfeld-type partitioning for the molecular polarizabilities into atomic contributions, recently presented by some of the present authors [A. Krishtal et al., J. Chem. Phys. 125, 034312 (2006)]. The results on a series of nine dimers, involving neon, methane, ethene, acetylene, benzene, and CO(2), taken at their equilibrium geometry, indicate that when the C(6), C(8), and C(10) terms are taken into account, the resulting dispersion energies can be obtained deviating 3% or 8% from high level literature data [E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006)], without the use of a damping function, the only outlier being the parallel face-to-face benzene dimer.
authors: Department of Inorganic Chemistry, Budapest University of Technology and Economics, Gellért tér 4, H-1521 Budapest, Hungary.
authors: András
authors: A
authors: Olasz
authors: Kenno
authors: K
authors: Vanommeslaeghe
authors: Alisa
authors: A
authors: Krishtal
authors: Tamás
authors: T
authors: Veszprémi
authors: Christian
authors: C
authors: Van Alsenoy
authors: Paul
authors: P
authors: Geerlings
mesh_terms: D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical
chemical_list: D001704:Biopolymers