The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface

DP Tew, NC Handy*, S Carter

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

18 Citations (Scopus)

Abstract

The procedure 'Multimode' was introduced by Carter and Bowman [1998, J. chem. Phys., 108, 4397], to calculate the vibrations of polyatomic molecules using normal coordinates. Recently Carter and Handy have introduced an extension to 'Multimode' to include one large amplitude torsional vibration for molecules for which an analytical potential is available. This procedure is now extended to molecules for which ab initio potential data may be calculated. Glyoxal (CHOCHO) is studied using the density functional approach to generate the potential surface data. The full J = 0 vibrational spectra is presented.

Original languageEnglish
Pages (from-to)393-402
Number of pages10
JournalMolecular Physics
Volume99
Issue number5
Publication statusPublished - Mar 2001

Keywords

  • INTERNAL-ROTATION
  • FORCE-FIELDS
  • CIS-GLYOXAL
  • MOLECULES
  • MODE
  • ENERGIES

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