CALCULATION OF KINETIC-ENERGY TERMS FOR THE VIBRATIONAL HAMILTONIAN - APPLICATION TO LARGE-AMPLITUDE VIBRATIONS USING 1-DIMENSIONAL, TWO-DIMENSIONAL, AND 3-DIMENSIONAL MODELS
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One-, two-, and three-dimensional models involving large-amplitude vibrations have been used to calculate kinetic energy terms. Principle G matrix elements as well as cross terms in the kinetic energy were determined. Calculations were done on models involving the ring-puckering and PH inversion vibrations for 3-phospholene and the ring-puckering, ring deformation, and SiH2 in-phase rocking vibrations for 1,3-disilacyclobutane. Kinetic energy expansions for g44 and g45 type terms were determined. Calculations show a coordinate dependence of the principle G matrix elements as well as of the g45 terms. The vectorial models used in these calculations make it possible to treat vibrations in a one-, two-, or three-dimensional model separate from the other vibrations without carrying out a coordinate transformation, which would be necessary for the Wilson GF high- or low-frequency separation. 1982.
