Advanced

Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

Kongsted, J; Osted, A; Mikkelsen, KV and Christiansen, Ove LU (2002) In Chemical Physics Letters 364(3-4). p.379-386
Abstract
We present the first study of dipole and quadrupole moments of liquid water calculated using coupled cluster/molecular mechanics (COMM) methods. CUMM methods are used to calculate the total dipole moment of the water dimer and the results are compared to the corresponding ab initio quantum mechanical calculations. For liquid water we find that the introduction of polarization effects are very important for an accurate determination of dipole and quadrupole moments. Furthermore, we find that neglecting the correlation effects in the quantum mechanical part of the system leads to an overestimation of the interaction between the two sub-systems.
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
364
issue
3-4
pages
379 - 386
publisher
Elsevier
external identifiers
  • wos:000178554900028
  • scopus:0037020056
ISSN
0009-2614
DOI
10.1016/S0009-2614(02)01286-1
language
English
LU publication?
yes
id
05c85f80-794f-48c3-be51-2a47bfdd62dc (old id 325761)
date added to LUP
2007-10-31 09:24:07
date last changed
2017-12-10 04:36:12
@article{05c85f80-794f-48c3-be51-2a47bfdd62dc,
  abstract     = {We present the first study of dipole and quadrupole moments of liquid water calculated using coupled cluster/molecular mechanics (COMM) methods. CUMM methods are used to calculate the total dipole moment of the water dimer and the results are compared to the corresponding ab initio quantum mechanical calculations. For liquid water we find that the introduction of polarization effects are very important for an accurate determination of dipole and quadrupole moments. Furthermore, we find that neglecting the correlation effects in the quantum mechanical part of the system leads to an overestimation of the interaction between the two sub-systems.},
  author       = {Kongsted, J and Osted, A and Mikkelsen, KV and Christiansen, Ove},
  issn         = {0009-2614},
  language     = {eng},
  number       = {3-4},
  pages        = {379--386},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method},
  url          = {http://dx.doi.org/10.1016/S0009-2614(02)01286-1},
  volume       = {364},
  year         = {2002},
}