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Second‐order perturbational treatment of normal coordinates in the string model for the hydration reaction of formaldehyde
Author(s) -
Tachibana Akitomo,
Fueno Hiroyuki,
Yamato Masaya,
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.560400402
Subject(s) - reaction coordinate , chemistry , formaldehyde , solvation , perturbation (astronomy) , generalized coordinates , chemical reaction , computational chemistry , string (physics) , classical mechanics , normal coordinates , coordinate system , molecule , physics , quantum mechanics , geometry , mathematics , organic chemistry , biochemistry
A perturbation theory for normal coordinates of nonadiabatic solvation is presented by means of the “string model” of chemical reactions. The dynamic normal coordinate is introduced for the perturbational treatment of the “intrinsic” normal coordinates that are orthogonal to the reaction path. The reaction is defined as the intrinsic reaction coordinate ( IRC ) that is treated as a string. The string is thrown in the external force field that acts as a nonadiabatic source of perturbation. As an application of the present treatment, the effect of a water molecule for hydration reaction of formaldehyde is calculated. A second‐order perturbation effect for the enhancement of the reaction rate is found.