Evaluation of fitting functions for the representation of an O(/sup 3/P)+H/sub 2/ potential energy surface. I

Journal Article · Fri May 01 00:00:00 EDT 1981 · J. Chem. Phys.; (United States)

OSTI ID:6543087

Wagner, A F; Schatz, G C; Bowman, J M

The DIM surface of Whitlock, Muckerman, and Fisher for the O(/sup 3/P)+H/sub 2/ system is used as a test case to evaluate the usefulness of a variety of fitting functions for the representation of potential energy surfaces. Fitting functions based on LEPS, BEBO, and rotated Morse oscillator (RMO) forms are examined. Fitting procedures are developed for combining information about a small portion of the surface and the fitting function to predict where on the surface more information must be obtained to improve the accuracy of the fit. Both unbiased procedures and procedures heavily biased toward the saddle point region of the surface are investigated. Collinear quasiclassical trajectory calculations of the reaction rate constant and one and three dimensional transition state theory rate constant calculations are performed and compared for selected fits and the exact DIM test surface. Fitting functions based on BEBO and RMO forms are found to give quite accurate results.

• Research Organization: Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 6543087
• Journal Information: J. Chem. Phys.; (United States), Vol. 74:9
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
INTERMOLECULAR FORCES
OXYGEN
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COMBUSTION
POTENTIAL ENERGY
ELEMENTS
ENERGY
KINETICS
NONMETALS
OXIDATION
REACTION KINETICS
THERMOCHEMICAL PROCESSES
400201* - Chemical & Physicochemical Properties