Molecular mechanics interaction models for optical electronic properties

Lasse Jensen, Per Olof Åstrand, Kurt V. Mikkelsen

Research output: Contribution to journalReview article

6 Citations (Scopus)

Abstract

Molecular mechanics models for representing the response of a molecular charge distribution to an external electric field are discussed. The point dipole interaction model for calculating molecular polarizabilities and hyperpolarizabilities is reviewed. Its basic theory is presented and extensions including damping of interatomic interactions and the frequency-dependence are discussed. The presentation of results includes the polarizability, second hyperpolarizability and macroscopic polarization of a variety of systems including carbon fullerenes and fullerene clusters, carbon and boron nitride nanotubes, and proteins.

Original languageEnglish (US)
Pages (from-to)270-291
Number of pages22
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number2
DOIs
StatePublished - Feb 1 2009

Fingerprint

Fullerenes
Molecular Mechanics
Molecular mechanics
Electronic Properties
Electronic properties
Optical Properties
fullerenes
Carbon
carbon nitrides
Nitrides
Carbon nitride
Boron nitride
Charge distribution
boron nitrides
Nanotubes
Interaction
electronics
charge distribution
Dipole
External Field

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

Cite this

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abstract = "Molecular mechanics models for representing the response of a molecular charge distribution to an external electric field are discussed. The point dipole interaction model for calculating molecular polarizabilities and hyperpolarizabilities is reviewed. Its basic theory is presented and extensions including damping of interatomic interactions and the frequency-dependence are discussed. The presentation of results includes the polarizability, second hyperpolarizability and macroscopic polarization of a variety of systems including carbon fullerenes and fullerene clusters, carbon and boron nitride nanotubes, and proteins.",
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Molecular mechanics interaction models for optical electronic properties. / Jensen, Lasse; Åstrand, Per Olof; Mikkelsen, Kurt V.

In: Journal of Computational and Theoretical Nanoscience, Vol. 6, No. 2, 01.02.2009, p. 270-291.

Research output: Contribution to journalReview article

TY - JOUR

T1 - Molecular mechanics interaction models for optical electronic properties

AU - Jensen, Lasse

AU - Åstrand, Per Olof

AU - Mikkelsen, Kurt V.

PY - 2009/2/1

Y1 - 2009/2/1

N2 - Molecular mechanics models for representing the response of a molecular charge distribution to an external electric field are discussed. The point dipole interaction model for calculating molecular polarizabilities and hyperpolarizabilities is reviewed. Its basic theory is presented and extensions including damping of interatomic interactions and the frequency-dependence are discussed. The presentation of results includes the polarizability, second hyperpolarizability and macroscopic polarization of a variety of systems including carbon fullerenes and fullerene clusters, carbon and boron nitride nanotubes, and proteins.

AB - Molecular mechanics models for representing the response of a molecular charge distribution to an external electric field are discussed. The point dipole interaction model for calculating molecular polarizabilities and hyperpolarizabilities is reviewed. Its basic theory is presented and extensions including damping of interatomic interactions and the frequency-dependence are discussed. The presentation of results includes the polarizability, second hyperpolarizability and macroscopic polarization of a variety of systems including carbon fullerenes and fullerene clusters, carbon and boron nitride nanotubes, and proteins.

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U2 - 10.1166/jctn.2009.1036

DO - 10.1166/jctn.2009.1036

M3 - Review article

VL - 6

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EP - 291

JO - Journal of Computational and Theoretical Nanoscience

JF - Journal of Computational and Theoretical Nanoscience

SN - 1546-1955

IS - 2

ER -