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

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

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
Volume86
Issue number5
DOIs
Publication statusPublished - Dec 10 1995

    Fingerprint

ASJC Scopus subject areas

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

Cite this