Application of Sensitivity Analysis to the Establishment of Intermolecular Potential Functions

Thomas S. Thacher, A. T. Hagler, Herschel Albert Rabitz

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The demands for accurate potential energy functions have increased synergistically with the sophistication and application of molecular modeling techniques. This study explored the utility of sensitivity analysis in the development and validation of potential energy functions. In particular, an intermolecular force field derived by fitting crystallographic data was examined using the methodology. The analysis was found to be very valuable in elucidating the relationship between the observables used in the fit and the resulting parameters. In addition, the method is shown to be useful as a quantitative probe for locating inaccuracies in the derived potential field.

Original languageEnglish (US)
Pages (from-to)2020-2033
Number of pages14
JournalJournal of the American Chemical Society
Volume113
Issue number6
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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