TY - JOUR
T1 - The reactivity-selectivity principle
T2 - The derivation of bounds and a computational study
AU - Pollak, E.
AU - Levine, R. D.
PY - 1980
Y1 - 1980
N2 - The decline of the reaction probability due to selectivity of the reaction with respect to the initial, reagents, states or with respect to the final, products, states is demonstrated analytically and by computational results for the H + H2, F + H2, and H + Cl2 collinear reactive collisions. Upper and lower bounds on the reaction probability in terms of the entropy deficiency of the observed or computed products state distribution (or of the relative rates for state selected reagents) are derived and applied to the results of the collinear computations. For very selective processes, the maximal suprisal provides a tight bound for the (logarithm of the) reaction probability.
AB - The decline of the reaction probability due to selectivity of the reaction with respect to the initial, reagents, states or with respect to the final, products, states is demonstrated analytically and by computational results for the H + H2, F + H2, and H + Cl2 collinear reactive collisions. Upper and lower bounds on the reaction probability in terms of the entropy deficiency of the observed or computed products state distribution (or of the relative rates for state selected reagents) are derived and applied to the results of the collinear computations. For very selective processes, the maximal suprisal provides a tight bound for the (logarithm of the) reaction probability.
UR - http://www.scopus.com/inward/record.url?scp=36749114463&partnerID=8YFLogxK
U2 - 10.1063/1.439444
DO - 10.1063/1.439444
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AN - SCOPUS:36749114463
SN - 0021-9606
VL - 72
SP - 2484
EP - 2494
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 4
ER -