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Canonical flexible transition-state theory

A simple formula for the canonical flexible transition state theory expression for the thermal reaction rate constant is derived that is exact in the limit of the reaction path being well approximated by the distance between the centers of mass of the reactants. This formula evaluates classically the contribution to the rate constant from transitional degrees of freedom (those that evolve from free rotations in the limit of infinite separation of the reactants). Three applications of this theory are carried out D + CH3, H + CH2, and F + CH3. The last reaction involves the influence of surface crossings on the reaction kinetics. [Pg.203]

Application of the Canonical Flexible Transition State Theory to CH3, CF3, and CCI3 Recombination Reactions. [Pg.226]

The expression for the transitional mode contribution to the canonical transition state partition function in flexible RRKM theory is particularly simple [200] ... [Pg.83]

See other pages where Canonical flexible transition-state theory is mentioned: [Pg.129]    [Pg.416]    [Pg.129]    [Pg.416]    [Pg.170]    [Pg.241]    [Pg.221]    [Pg.137]    [Pg.261]    [Pg.1622]   
See also in sourсe #XX -- [ Pg.129 ]

See also in sourсe #XX -- [ Pg.129 ]

See also in sourсe #XX -- [ Pg.98 , Pg.129 ]



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