Differential Cross Sections for the F + H 2  Reaction: A Comparison of Classical Trajectory Results for Two Potential Energy Surfaces | Zendy

Budenholzer Frank E. | Zendy; Lin MiaoChuan | Zendy

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Differential Cross Sections for the F + H 2 Reaction: A Comparison of Classical Trajectory Results for Two Potential Energy Surfaces

Author(s) -

Budenholzer Frank E.,

Lin MiaoChuan

Publication year - 1997

Publication title -

journal of the chinese chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.329

H-Index - 45

eISSN - 2192-6549

pISSN - 0009-4536

DOI - 10.1002/jccs.199700098

Subject(s) - chemistry , surface (topology) , potential energy surface , trajectory , differential (mechanical device) , potential energy , product (mathematics) , atomic physics , energy (signal processing) , thermodynamics , geometry , quantum mechanics , molecule , physics , organic chemistry , mathematics

Classical trajectories were calculated for the F + H 2 reaction over two potential energy surfaces: (1) the well known Muckerman 5 surface ( Theoretical Chemistry: Advances and Perspectives 1981 , 6A , 1) and (2) the recent surface of Stark and Werner ( J. Chem. Phys. 1996 , 104 , 6515). Integral cross sections, state specified cross sections, differential cross sections and product energy distributions were calculated for the two surfaces. Since the methods for calculating the trajectories and expressing differential cross sections were identical for both surfaces, the rather substantial differences in the results are clearly due to differences in the potential surfaces. The results are discussed in terms of the special characteristics of the two surfaces.

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