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String model for the rate constant of nonadiabatic solvation in the hydration reaction of carbon dioxide
Author(s) -
Tachibana Akitomo,
Fueno Hiroyuki,
Tanaka Eishi,
Murashima Masatoshi,
Koizumi Masahiko,
Yamabe Tokio
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560390404
Subject(s) - solvation , chemistry , reaction rate constant , reaction coordinate , perturbation (astronomy) , string (physics) , carbonic anhydrase , computational chemistry , classical mechanics , thermodynamics , chemical physics , physics , quantum mechanics , molecule , kinetics , biochemistry , organic chemistry , enzyme
Abstract Perturbation theory for the rate constant of nonadiabatic solvation is presented. Miller's treatment of the RRKM theory is used for the unperturbed rate constant, and thereby the “string model” of chemical reaction is used for the description of the perturbation of solvation. The reaction path under the influence of the external force field is defined as the intrinsic reaction coordinate ( IRC ) that is treated as a string. The string is thrown in the external static force field that acts as a nonadiabatic source of perturbation. As an application of the present treatment, the effect of the external point charge for hydration reaction of CO 2 is calculated as a preliminary model for catalytic activity of the carbonic anhydrase in the tissues and lung capillary vessels.