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Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
Author(s) -
Maeda Satoshi,
Harabuchi Yu,
Ono Yuriko,
Taketsugu Tetsuya,
Morokuma Keiji
Publication year - 2015
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.24757
Subject(s) - maxima and minima , computer science , simple (philosophy) , reaction coordinate , path (computing) , ab initio , set (abstract data type) , connection (principal bundle) , bifurcation , quantum , statistical physics , quantum chemical , product (mathematics) , computational chemistry , algorithm , chemistry , physics , mathematics , molecule , quantum mechanics , nonlinear system , geometry , mathematical analysis , philosophy , epistemology , programming language
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a unique connection from a given transition structure to local minima of the reactant and product sides. This allows for easy understanding of complicated multistep mechanisms as a set of simple elementary reaction steps. In this article, three topics concerning the IRC approach are discussed. In the first topic, the first ab initio study of the IRC and a recent development of an IRC calculation algorithm for enzyme reactions are introduced. In the second topic, cases are presented in which dynamical trajectories bifurcate and corresponding IRC connections can be inaccurate. In the third topic, a recent development of an automated reaction path search method and its application to systematic construction of IRC networks are described. Finally, combining these three topics, future perspectives are discussed. © 2014 Wiley Periodicals, Inc.