Anharmonic molecular force fields

Research output: Contribution to journalReview article

48 Citations (Scopus)

Abstract

An anharmonic force field is defined as a higher-order Taylor-series expansion of the molecular potential energy surface (PES) around a reference geometry, usually chosen to be an equilibrium structure. Force field expansions provide excellent local approximations to PESs, one of the most important theoretical constructs of chemistry. This review deals principally with the definition and physical interpretation of anharmonic molecular force fields, their determination via techniques of electronic structure theory, their transformation among different rectilinear and curvilinear representations, and their utilization. Physical and technical factors leading to more precise and more accurate force fields are also discussed.

Original languageEnglish
Pages (from-to)273-289
Number of pages17
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume2
Issue number2
DOIs
Publication statusPublished - Mar 1 2012

ASJC Scopus subject areas

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry

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