An intramolecular induction correction model of the molecular dipole moment.
(2008) In Journal of Computational Chemistry 29(7). p.1084-1091- Abstract
- A model for intramolecular polarization is presented. It is used to describe the changes in the molecular charge distribution occurring as a response to changes of dihedral angles in the molecule. The model is based on a multicenter multipole distribution of the molecular charge distribution. The electric field from this charge distribution induce dipole moments in the same molecule. The model contains atom type parameters to describe the damping of the electric field. A total of four atom types are used. The parameters are fitted to a calibration set with various functional groups, and tested against a validation set. The error obtained for the calibration set is reduced by 92% and by 88% for the validation set, if compared to an accurate... (More)
- A model for intramolecular polarization is presented. It is used to describe the changes in the molecular charge distribution occurring as a response to changes of dihedral angles in the molecule. The model is based on a multicenter multipole distribution of the molecular charge distribution. The electric field from this charge distribution induce dipole moments in the same molecule. The model contains atom type parameters to describe the damping of the electric field. A total of four atom types are used. The parameters are fitted to a calibration set with various functional groups, and tested against a validation set. The error obtained for the calibration set is reduced by 92% and by 88% for the validation set, if compared to an accurate state-of-the-art force field. It is shown that rotating the non-polarizable multicenter multipole distribution for the equilibrium geometry gives too large dipole moments for dihedral angles deviating from the equilibrium geometry. This will lead to too large long-range attractions in simulations. This problem is overcome by using the dipole polarizability correction suggested here, which gives dipole moments very close to the Hartree-Fock dipole moments obtained from reference calculations. (c) 2007 Wiley Periodicals, Inc. J Comput Chem 2007. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1035413
- author
- Holt, Asbjörn LU and Karlström, Gunnar LU
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Computational Chemistry
- volume
- 29
- issue
- 7
- pages
- 1084 - 1091
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- pmid:18069665
- wos:000255606400007
- scopus:42449100891
- pmid:18069665
- ISSN
- 1096-987X
- DOI
- 10.1002/jcc.20867
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 4822c136-5eeb-449e-bb2f-b15639ce2b91 (old id 1035413)
- alternative location
- http://www.ncbi.nlm.nih.gov/pubmed/18069665?dopt=Abstract
- date added to LUP
- 2016-04-01 14:59:06
- date last changed
- 2023-01-04 07:50:23
@article{4822c136-5eeb-449e-bb2f-b15639ce2b91,
abstract = {{A model for intramolecular polarization is presented. It is used to describe the changes in the molecular charge distribution occurring as a response to changes of dihedral angles in the molecule. The model is based on a multicenter multipole distribution of the molecular charge distribution. The electric field from this charge distribution induce dipole moments in the same molecule. The model contains atom type parameters to describe the damping of the electric field. A total of four atom types are used. The parameters are fitted to a calibration set with various functional groups, and tested against a validation set. The error obtained for the calibration set is reduced by 92% and by 88% for the validation set, if compared to an accurate state-of-the-art force field. It is shown that rotating the non-polarizable multicenter multipole distribution for the equilibrium geometry gives too large dipole moments for dihedral angles deviating from the equilibrium geometry. This will lead to too large long-range attractions in simulations. This problem is overcome by using the dipole polarizability correction suggested here, which gives dipole moments very close to the Hartree-Fock dipole moments obtained from reference calculations. (c) 2007 Wiley Periodicals, Inc. J Comput Chem 2007.}},
author = {{Holt, Asbjörn and Karlström, Gunnar}},
issn = {{1096-987X}},
language = {{eng}},
number = {{7}},
pages = {{1084--1091}},
publisher = {{John Wiley & Sons Inc.}},
series = {{Journal of Computational Chemistry}},
title = {{An intramolecular induction correction model of the molecular dipole moment.}},
url = {{http://dx.doi.org/10.1002/jcc.20867}},
doi = {{10.1002/jcc.20867}},
volume = {{29}},
year = {{2008}},
}