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Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269 [Peer Reviewed Journal]

2014 Wiley Periodicals, Inc. ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24757 ;CODEN: IJQCB2

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  • Title:
    Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
  • Author: Maeda, Satoshi ; Harabuchi, Yu ; Ono, Yuriko ; Taketsugu, Tetsuya ; Morokuma, Keiji
  • Subjects: automated reaction path search ; bifurcation ; intrinsic reaction coordinate ; potential energy surface ; transition state
  • Is Part Of: International journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269
  • Description: 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. The intrinsic reaction coordinate (IRC) approach proposed by Fukui in 1970 has been used extensively in quantum chemical analysis and in the prediction of chemical reaction mechanisms. IRC connects a given transition structure to local minima of the reactant and product sides. This review describes the authors' contributions to IRC in three topics: calculation, bifurcation, and automated search, and discusses the future perspective of this method.
  • Publisher: Hoboken: Blackwell Publishing Ltd
  • Language: English;French;German
  • Identifier: ISSN: 0020-7608
    EISSN: 1097-461X
    DOI: 10.1002/qua.24757
    CODEN: IJQCB2
  • Source: Alma/SFX Local Collection
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