F + H/sub 2/ potential energy surface: the ecstasy and the agony
This account surveys 14 years of more or less continuing theoretical research on the FH/sub 2/ potential energy hypersurface. Early encouragement concerning the ability of theory to reliably characterize the entrance barrier for F + H/sub 2/ ..-->.. FH + H has more recently been sobered by the realization that very high levels of theory are required for this task. The importance of zero-point vibrational corrections and tunneling corrections in reliable predictions of the same activation energy is discussed. In contrast, the barrier height of H + FH ..-->.. HF + H three-center exchange stands as a prominent early success of ab initio molecular electronic structure theory. 90 references, 4 figures, 6 tables.
- Research Organization:
- Univ. of California, Berkeley
- OSTI ID:
- 5897513
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 89:25
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ATOM-MOLECULE COLLISIONS
INTEGRAL CROSS SECTIONS
FLUORINE
ACTIVATION ENERGY
CHEMICAL REACTION KINETICS
HYDROGEN
ARRHENIUS EQUATION
ENERGY LEVELS
POTENTIALS
QUANTUM MECHANICS
RESONANCE
REVIEWS
VIBRATIONAL STATES
ATOM COLLISIONS
COLLISIONS
CROSS SECTIONS
DOCUMENT TYPES
ELEMENTS
ENERGY
EQUATIONS
EXCITED STATES
HALOGENS
KINETICS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
REACTION KINETICS
400201* - Chemical & Physicochemical Properties