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

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

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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.

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Main Author: De Almeida,Wagner B.
Format: Digital revista
Language:English
Published: Sociedad Química de México A.C. 2005
Online Access:http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2005000200007
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spelling oai:scielo:S1870-249X20050002000072017-03-13An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion MethodsDe Almeida,Wagner B. dispersion forces multipole expansion dimers ab initio electron correlation 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.info:eu-repo/semantics/openAccessSociedad Química de México A.C.Journal of the Mexican Chemical Society v.49 n.2 20052005-01-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2005000200007en
institution SCIELO
collection OJS
country México
countrycode MX
component Revista
access En linea
databasecode rev-scielo-mx
tag revista
region America del Norte
libraryname SciELO
language English
format Digital
author De Almeida,Wagner B.
spellingShingle De Almeida,Wagner B.
An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
author_facet De Almeida,Wagner B.
author_sort De Almeida,Wagner B.
title An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
title_short An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
title_full An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
title_fullStr An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
title_full_unstemmed An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
title_sort investigation of the dispersion forces in weakly bound complexes using quantum chemical and multipole expansion methods
description 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.
publisher Sociedad Química de México A.C.
publishDate 2005
url http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2005000200007
work_keys_str_mv AT dealmeidawagnerb aninvestigationofthedispersionforcesinweaklyboundcomplexesusingquantumchemicalandmultipoleexpansionmethods
AT dealmeidawagnerb investigationofthedispersionforcesinweaklyboundcomplexesusingquantumchemicalandmultipoleexpansionmethods
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