Molecular mechanics interaction models for optical electronic properties

Lasse Jensen, Per Olof Åstrand, Kurt V. Mikkelsen

Research output: Contribution to journalReview articlepeer-review

7 Scopus citations


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
Issue number2
StatePublished - Feb 2009

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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