摘要：

On the basis of a formulation of the chemical reaction coordinate previously proposed the nuclear displacement on the reaction coordinate is discussed in terms of the potential energy gradient which is determined by the aid of the Hell-mann-Feynman theorem from the electron density distribution and the nuclear arrangement of the total reacting system. The electron density is partitioned into several physically significant terms including exchange, delocalization, and polarization densities by the use of configuration interaction procedure, so that the potential gradient is also divided into the corresponding terms to discuss the origin of the favorableness or unfavorableness of a reaction path. An application is made to the methane-tritium reaction by the employment of anab initiounrestricted Hartree-Fock molecular orbital method. Theoretical information is obtained with regard to submolecular mechanisms of the reaction.

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