Force field variations along the torsional coordinates of CH3OH and CH3CHO

Titus V. Albu, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism.

Original languageEnglish (US)
Pages (from-to)129-131
Number of pages3
JournalJournal of molecular spectroscopy
Volume219
Issue number1
DOIs
StatePublished - May 2003

Bibliographical note

Funding Information:
The authors are grateful to Jon Hougen and Li-Hong Xu for helpful comments on the manuscript. This work was supported in part by the US Department of Energy, Office of Basic Energy Sciences.

Keywords

  • Acetaldehyde
  • Frequency analysis with a projected Hessian
  • GAUSSRATE
  • Methanol
  • Reaction coordinate
  • Torsions
  • Vibrations

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