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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X

J. Mex. Chem. Soc vol.49 n.2 México  2005

 

Article

 

An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods

 

Wagner B. De Almeida*

 

Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Campus Universitário, Pampulha, 31270-901 Belo Horizonte - MG, Brazil. * e-mail: wagner@netuno.qui.ufmg.br

 

Received: November 29, 2004
Published on the web: April 26, 2005

 

Abstract

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

 

Resumo

Neste artigo a importância das forças de dispersão para a estabilização de dímeros moleculares fracamente ligados é investigada utilizando-se métodos quânticos ab initio de cálculo, além do tratamento pela Expansão de Multipolos para as forças de longo alcance. O efeito da correlação eletrônica na estrutura molecular e energias de ligação foram avaliados. Atenção é dada para a determinação das energias eletrostáticas e de dispersão através do cálculo ab initio de momentos de dipolo e quadrupolo elétricos e polarizabilidades. O cálculo dos coeficientes de dispersão C6, C8 e C10 para a interação entre monômeros com simetria axial é discutido.

 

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