ThermoTS

ThermoTS - Thermodynamic Transition State Theory- Eyring...

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Thermodynamic Transition State Theory- Eyring Equation A + B -> [AB] -> products d[A] dt = k 2 [A][B] d[A] dt = υ [AB] k 2 = υ [AB] [A][B] K p = K c RT P ° n g n g = -1 K c = K p RT P ° reaction progress A + B products Eo total electronic and vibrational energy K c = [AB] [A][B] = q ° / N A (q ° A / N A ) ( q ° B / N B ) RT P ° e - Eo/kT q ° = q υ q ° ' q υ = 1 (1- e -h υ /kT ) h ν /kT << 1 e -h υ /kT = 1 - h ν /kT + . .. q υ = kT h υ q ° = kT h υ
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