Journal of the Brazilian Chemical Society
Print version ISSN 0103-5053
DE ALMEIDA, Wagner B.. An investigation of the dispersion forces in weakly bound complexes using quantum chemical and multipole expansion methods. J. Braz. Chem. Soc. [online]. 2005, vol.16, n.3a, pp. 345-361. ISSN 0103-5053. http://dx.doi.org/10.1590/S0103-50532005000300008.
In this article the role of dispersion forces for the stabilization of weakly bound molecular dimers is investigated using quantum mechanical ab initio methods and the Long-Range Multipole Expansion approach. The effect of the electron correlation on the molecular structure and binding energy is assessed. Attention is paid to the determination of the electrostatic and dispersion energies through the ab initio calculated electric dipole and quadrupole moments and dipole polarizabilities. The calculation of the dispersion coefficients C6, C8 and C10 for the interaction of axial symmetric monomers is discussed.
Keywords : dispersion forces; multipole expansion; dimers; ab initio; electron correlation.