Torsional internal coordinates in normal coordinate calculations

Research output: Contribution to journalArticle

Abstract

Expressions for the s vectors of atoms whose motions constitute a torsional internal coordinate are derived by different methods and the relationships between the various forms appearing in the literature are demonstrated. The expressions for the simple case of a four-atom chain are extended to the general case, as exemplified by the alkanes. Certain errors and ambiguities in the treatment of torsional coordinates are noted. Torsional force constants for ethane, propane, isobutane, and neopentane are presented, being obtained by use of the prescribed methods in normal coordinate calculations.

Original languageEnglish
Pages (from-to)288-301
Number of pages14
JournalJournal of Molecular Spectroscopy
Volume66
Issue number2
DOIs
Publication statusPublished - 1 Aug 1977

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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