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Symmetry of a free energy curve in polar solution

✍ Scribed by A. Yoshimori

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
433 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

Two kinds of symmetry causing a symmetric shape of the free energy curve are presented in a Hamiltonian of a neutral reactant state for polar solution. They are the symmetry for inversion of solvent molecules and a reactant molecule. In addition, the deviation from the symmetry is formulated using a perturbation method. The antisymmetric part of the free energy curve is expressed by the symmetric part using a thermal average of the deviation in the Hamiltonian and the reaction coordinate.

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