On the form of the exact quantum mechanical vibrational kinetic energy operator for penta-atomic molecules in internal coordinates

Attila G. Császár, Nicholas C. Handy

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22 Citations (Scopus)


Forms for the exact non-relativistic quantum mechanical vibrational (J = 0) kinetic energy operators for sequentially bonded (A B C D E) and (A, B)-C-D E-type penta-atomic molecules, expressed in valence internal coordinates, are presented. As advocated earlier (Handy, N. C., 1987, Molec. Phys., 61, 207), computer algebra has been employed during the derivation. The suggested use of these operators in calculations for vibrational energy levels of interesting penta-atomic molecules (e.g., C3O2, and H2CCO) is outlined.

Original languageEnglish
Pages (from-to)959-979
Number of pages21
JournalMolecular Physics
Issue number5
Publication statusPublished - Dec 10 1995


ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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