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On the coupling of intermolecular polarization and repulsion through pseudo-potentials

Söderhjelm, Pär LU and Öhrn, Anders LU (2009) In Chemical Physics Letters 468(1-3). p.94-99
Abstract
To improve the accuracy and transferability of molecular mechanics force fields, one needs a simple physical description of intermolecular polarization based on quantum chemistry. Ideally, in the quantum-chemical description, each molecule is treated separately and the interactions with other molecules are included as a perturbation. We propose a simple formulation of this perturbation, viz. to model the electrostatic part of the interactions exactly and the repulsive counterpart by a two-parameter pseudo-potential. Tests on three dimers at the Hartree–Fock and MP2 levels show that the interaction energies and the polarized charge densities are well reproduced.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
468
issue
1-3
pages
94 - 99
publisher
Elsevier
external identifiers
  • wos:000262129500019
  • scopus:58149142825
ISSN
0009-2614
DOI
10.1016/j.cplett.2008.11.074
language
English
LU publication?
yes
id
f33d3fca-8a0f-408f-84ab-edaae90838c8 (old id 1276981)
date added to LUP
2009-01-29 16:21:03
date last changed
2017-01-01 05:58:00
@article{f33d3fca-8a0f-408f-84ab-edaae90838c8,
  abstract     = {To improve the accuracy and transferability of molecular mechanics force fields, one needs a simple physical description of intermolecular polarization based on quantum chemistry. Ideally, in the quantum-chemical description, each molecule is treated separately and the interactions with other molecules are included as a perturbation. We propose a simple formulation of this perturbation, viz. to model the electrostatic part of the interactions exactly and the repulsive counterpart by a two-parameter pseudo-potential. Tests on three dimers at the Hartree–Fock and MP2 levels show that the interaction energies and the polarized charge densities are well reproduced.},
  author       = {Söderhjelm, Pär and Öhrn, Anders},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {94--99},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {On the coupling of intermolecular polarization and repulsion through pseudo-potentials},
  url          = {http://dx.doi.org/10.1016/j.cplett.2008.11.074},
  volume       = {468},
  year         = {2009},
}