CALIBRATION OF LEPS POTENTIALS TO SPECTROSCOPIC CONSTANTS OF TRIATOMIC MOLECULES
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Date
1977
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
In the semi-empirical theory of London, Eyring, Polani, and Sato, the parameter k is usually adjusted to fit kinetic rate constants. If k is assumed to depend upon the molecular geometry, simple relations are derived that connect a Taylor series representation of k expanded about a reference structure” to spectroscopic constants that characterize the potential surface. Two reference structures will be discussed: (i) the equilibrium geometry for a basin-type surface, and (ii) the saddle point geometry for a repulsive-type potential surface. Numerical examples will be given for $H_{3}{^{+}}$ and $H_{3}$, respectively.
Description
Author Institution: North American Carbon, Incorporated; Battelle Columbus Laboratories; Department of Chemistry, The Ohio State University