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.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry