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Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

Aidas, Kestutis; Kongsted, Jacob LU ; Nielsen, Christian B.; Mikkelsen, Kurt V.; Christiansen, Ove and Ruud, Kenneth (2007) In Chemical Physics Letters 442(4-6). p.322-328
Abstract
The theory of a hybrid quantum mechanics/molecular mechanics (QM/MM) approach for gauge-origin independent calculations of the molecular magnetizability using Hartree-Fock or Density Functional Theory is presented. The method is applied to liquid water using configurations generated from classical Molecular Dynamics simulation to calculate the statistical averaged magnetizability. Based on a comparison with experimental data, treating only one water molecule quantum mechanically appears to be insufficient, while a quantum mechanical treatment of also the first solvation shell leads to good agreement between theory and experiment. This indicates that the gas-to-liquid phase shift for the molecular magnetizability is to a large extent of... (More)
The theory of a hybrid quantum mechanics/molecular mechanics (QM/MM) approach for gauge-origin independent calculations of the molecular magnetizability using Hartree-Fock or Density Functional Theory is presented. The method is applied to liquid water using configurations generated from classical Molecular Dynamics simulation to calculate the statistical averaged magnetizability. Based on a comparison with experimental data, treating only one water molecule quantum mechanically appears to be insufficient, while a quantum mechanical treatment of also the first solvation shell leads to good agreement between theory and experiment. This indicates that the gas-to-liquid phase shift for the molecular magnetizability is to a large extent of non-electrostatic nature. (c) 2007 Elsevier B.V. All rights reserved. (Less)
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
442
issue
4-6
pages
322 - 328
publisher
Elsevier
external identifiers
  • wos:000248382300030
  • scopus:34347327058
ISSN
0009-2614
DOI
10.1016/j.cplett.2007.06.003
language
English
LU publication?
yes
id
e8533438-29e3-4ba9-9d44-a4fb71ffbb71 (old id 648141)
date added to LUP
2007-12-11 13:26:11
date last changed
2017-01-01 06:59:07
@article{e8533438-29e3-4ba9-9d44-a4fb71ffbb71,
  abstract     = {The theory of a hybrid quantum mechanics/molecular mechanics (QM/MM) approach for gauge-origin independent calculations of the molecular magnetizability using Hartree-Fock or Density Functional Theory is presented. The method is applied to liquid water using configurations generated from classical Molecular Dynamics simulation to calculate the statistical averaged magnetizability. Based on a comparison with experimental data, treating only one water molecule quantum mechanically appears to be insufficient, while a quantum mechanical treatment of also the first solvation shell leads to good agreement between theory and experiment. This indicates that the gas-to-liquid phase shift for the molecular magnetizability is to a large extent of non-electrostatic nature. (c) 2007 Elsevier B.V. All rights reserved.},
  author       = {Aidas, Kestutis and Kongsted, Jacob and Nielsen, Christian B. and Mikkelsen, Kurt V. and Christiansen, Ove and Ruud, Kenneth},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {322--328},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water},
  url          = {http://dx.doi.org/10.1016/j.cplett.2007.06.003},
  volume       = {442},
  year         = {2007},
}