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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 3
BKCSDE 14(3)
March 20, 1993 

Evaluation of Microcanonical Variational Sum of States : Derivation and Application to the Bromobenzene Cation Dissociation Reaction
Jiyoung Oh, Kihyung Song*
A formalism to calculate microcanonical variational transition state theory sum of states, N(E, R), was derived using the Euler angle and spherical polar coordinate systems. This method was applied to the reaction C6H5Br·+→C6H5++Br·. We have an excellent agreement on N(E, R) curves near the transition states between the results calculated either by the Wardlaw and Marcus method or by the present method. Using a simple model potential surface, this reaction showed multiple transition states with the late conversion of the transitional mode. This reaction also showed transition state switching from orbiting (loose) transition state to tight transition state as the reaction energy is increased.
404 - 411
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