Advanced

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.

Holt, Asbjörn LU and Karlström, Gunnar LU (2008) In Journal of Computational Chemistry 29(12). p.2033-2038
Abstract
A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compared with results using polarizabilities obtained via the uncoupled Hartree-Fock approximation. The accuracy of these dipole-quadrupole polarizabilities are tested for different molecules and basis sets, by comparing the induced electrostatic potential of the Hartree-Fock density with the induced electrostatic potential of the polarization models. This is done by perturbing the molecules with an external homogeneous field and with an external dipole. It is... (More)
A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compared with results using polarizabilities obtained via the uncoupled Hartree-Fock approximation. The accuracy of these dipole-quadrupole polarizabilities are tested for different molecules and basis sets, by comparing the induced electrostatic potential of the Hartree-Fock density with the induced electrostatic potential of the polarization models. This is done by perturbing the molecules with an external homogeneous field and with an external dipole. It is found that inclusion of the dipole-quadrupole polarizability significantly improves the accuracy of the response of the molecule to these external perturbations. This suggests that inclusion of higher-order induced moments can be of importance when improving the description of intermolecular interactions using force fields. (c) 2008 Wiley Periodicals, Inc. J Comput Chem 2008. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
force field, NEMO, induced quadrupole, induction, polarization, dipole-quadrupole polarizability
in
Journal of Computational Chemistry
volume
29
issue
12
pages
2033 - 2038
publisher
John Wiley & Sons
external identifiers
  • wos:000258015500018
  • pmid:18432620
  • scopus:47649109798
ISSN
1096-987X
DOI
10.1002/jcc.20976
language
English
LU publication?
yes
id
e3900b74-ff48-4862-8640-a92b7df9b2a2 (old id 1147102)
date added to LUP
2008-10-08 11:49:43
date last changed
2017-04-16 03:44:24
@article{e3900b74-ff48-4862-8640-a92b7df9b2a2,
  abstract     = {A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compared with results using polarizabilities obtained via the uncoupled Hartree-Fock approximation. The accuracy of these dipole-quadrupole polarizabilities are tested for different molecules and basis sets, by comparing the induced electrostatic potential of the Hartree-Fock density with the induced electrostatic potential of the polarization models. This is done by perturbing the molecules with an external homogeneous field and with an external dipole. It is found that inclusion of the dipole-quadrupole polarizability significantly improves the accuracy of the response of the molecule to these external perturbations. This suggests that inclusion of higher-order induced moments can be of importance when improving the description of intermolecular interactions using force fields. (c) 2008 Wiley Periodicals, Inc. J Comput Chem 2008.},
  author       = {Holt, Asbjörn and Karlström, Gunnar},
  issn         = {1096-987X},
  keyword      = {force field,NEMO,induced quadrupole,induction,polarization,dipole-quadrupole polarizability},
  language     = {eng},
  number       = {12},
  pages        = {2033--2038},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.},
  url          = {http://dx.doi.org/10.1002/jcc.20976},
  volume       = {29},
  year         = {2008},
}