Anharmonic molecular force fields

Research output: Contribution to journalArticle

42 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 2012

Fingerprint

Force Field
field theory (physics)
Potential energy surfaces
Taylor series
Electronic structure
physical factors
Potential Energy Surface
Taylor Series Expansion
Local Approximation
Geometry
Electronic Structure
series expansion
Chemistry
potential energy
chemistry
Higher Order
electronic structure
expansion
geometry
approximation

ASJC Scopus subject areas

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

Cite this

Anharmonic molecular force fields. / Császár, A.

In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, No. 2, 03.2012, p. 273-289.

Research output: Contribution to journalArticle

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