TRUNCATION BEHAVIOR OF POTENTIAL FUNCTIONS AND ITS EFFECTS ON BAND POSITIONS
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Date
1976
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Ohio State University
Abstract
Variational studies of band positions corresponding to truncated quartic and lower-order force fields indicate that the Simons-Parr-Finlan representation supports vibrational energy levels which converge monotonically as additional powers of the expansion variable (${\Delta} R/R$) are added to the potential function. Conventional Taylor-series force fields in either the variable (${\Delta}R/R_{eq}$) or normal coordinates q do not possess this property. This difference in convergence behavior is illustrated for the water molecule.
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Author Institution: Battelle Columbus Laboratories, The Ohio State University