Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules


Autoria(s): Terrabuio, Luiz Alberto; Haiduke, Roberto Luiz Andrade
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

30/10/2013

30/10/2013

02/08/2013

Resumo

Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, BeO, MgO, LiH, H2CO, NH3, PH3, BF3, and CO2). Calculations were done at the B3LYP/6-311G(3d,3p) level. The main aspect of this work is the investigation of polarization effects over electrostatic potentials and atomic multipoles along a medium to long range of interaction distances. Large electronic charge fluxes and polarization changes are induced by a proton mainly when this positive particle approaches the least electronegative atom of diatomic heteronuclear molecules. The search for simple equations to describe polarization on electrostatic potentials from QTAIM quantities resulted in linear relations with r-4 (r is the interaction distance) for many cases. Moreover, the contribution from atomic dipoles to these potentials is usually the most affected contribution by polarization what reinforces the need for these dipoles to a minimal description of purely electrostatic interactions. Finally, CHELPG charges provide a description of polarization effects on electrostatic potentials that is in disagreement with physical arguments for certain of these molecules. (c) 2012 Wiley Periodicals, Inc.

CNPq

CNPq

FAPESP

FAPESP

Identificador

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, HOBOKEN, v. 112, n. 19, Special Issue, supl. 1, Part 3, pp. 3198-3204, OCT 5, 2012

0020-7608

http://www.producao.usp.br/handle/BDPI/36722

10.1002/qua.24135

http://dx.doi.org/10.1002/qua.24135

Idioma(s)

eng

Publicador

WILEY-BLACKWELL

HOBOKEN

Relação

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Direitos

closedAccess

Copyright WILEY-BLACKWELL

Palavras-Chave #QUANTUM THEORY OF ATOMS IN MOLECULES #CHELPG #POLARIZATION #ELECTROSTATIC POTENTIALS #ZERO-FLUX SURFACES #NUMERICAL-INTEGRATION #TOPOLOGICAL ATOMS #ENERGIES #CONVERGENCE #DENSITY #MOMENTS #DERIVATIVES #EXPANSION #CHEMISTRY, PHYSICAL #MATHEMATICS, INTERDISCIPLINARY APPLICATIONS #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Tipo

article

original article

publishedVersion