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On the Form of the Exact Quantum Mechanical Vibrational Kinetic Energy Operator for Penta-Atomic Molecules in Internal Coordinates

A. Császár
N. Handy
Journal / Anthology

Molecular Physics
Year: 1995
Volume: 86
Issue: 5
Page range: 959-979

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.

*Science > Physics > Quantum Physics