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

Kestutis Aidas; Jacob Kongsted; Christian B. Nielsen; Kurt V. Mikkelsen; Ove Christiansen; Kenneth Ruud

doi:10.1016/j.cplett.2007.06.003

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

Kestutis Aidas, Jacob Kongsted, Christian B. Nielsen, Kurt V. Mikkelsen, Ove Christiansen, Kenneth Ruud

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	322-328
Journal	Chemical Physics Letters
Volume	442
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.06.003
Publication status	Published - 2007

Bibliographical note

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)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1016/j.cplett.2007.06.003

Cite this

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

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 = "Kestutis Aidas and Jacob Kongsted and Nielsen, {Christian B.} and Mikkelsen, {Kurt V.} and Ove Christiansen and Kenneth Ruud",

note = "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)",

year = "2007",

doi = "10.1016/j.cplett.2007.06.003",

language = "English",

volume = "442",

pages = "322--328",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-6",

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TY - JOUR

T1 - Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

AU - Aidas, Kestutis

AU - Kongsted, Jacob

AU - Nielsen, Christian B.

AU - Mikkelsen, Kurt V.

AU - Christiansen, Ove

AU - Ruud, Kenneth

N1 - 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)

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

U2 - 10.1016/j.cplett.2007.06.003

DO - 10.1016/j.cplett.2007.06.003

M3 - Article

SN - 0009-2614

VL - 442

SP - 322

EP - 328

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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