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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.
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author
and
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
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
f33d3fca-8a0f-408f-84ab-edaae90838c8 (old id 1276981)
date added to LUP
2016-04-01 13:56:35
date last changed
2021-09-01 05:23:51
@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},
  doi          = {10.1016/j.cplett.2008.11.074},
  volume       = {468},
  year         = {2009},
}