AN ANALYTICAL APPROXIMATIkN FOR THE NUMBER OF STATES ALdNG THE REACTION COORDINATE*
نویسنده
چکیده
A variant of a new empirical method, enables one fo express a collinear triaromic potential energy surface as a Family of Morse curves along “natural” bond order coordinates orthogonal to the reaction coordinate. The procedure depends on a single adjustable parameter which is related to the barrier-s height. Because an analytical expression for the number of vibrational states of a Morse oscillator is available, one has an analytical approximation for the number of states along the reaction coordinate. The extrema in the number of states are utilized in various versions of classical microcanonical variational transition state theory (among which is a new version, which is in better agreement with dynamical results), to estimate the probability of a coliinear reaction, as a function of the total energy. The analytical expressions are also used to analyze the origins orthe maximum and minima in the number of stares.
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