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Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method

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Advances in the Theory of Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 22))

Abstract

Anharmonic downward distortion (ADD) of potential energy surfaces has been used for automated global reaction route mapping of a given chemical formula of BCNOS. It is demonstrated that the ADD following method gives not only the larger numbers (122) of equilibrium structures (EQ) than those (103) of the earlier method by a stochastic approach but also the entire reaction pathways via 430 transition structures (TS) connecting the discovered EQ as well as 155 dissociation channels, 60 via TS and 95 without TS. Interesting propensities were found for chemical preference of isomeric structures and their dissociated fragments as well as characteristic reaction pathways, such as a fragment rotation mechanism.

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Acknowledgements

K.O. acknowledges the Grants-in-Aid for Scientific Research (No. 21350007 and 21655002) from the Ministry of Education, Science, Sports, and Culture. The authors thank to Dr Satoshi Maeda, for producing fundamental parts of the GRRM program.

Author information

Authors and Affiliations

  1. Toyota Physical and Chemical Research Institute, Nagakute, Aichi, 480-1192, Japan

    Koichi Ohno

  2. Graduate School of Science, Tohoku University, Sendai, 980-8578, Japan

    Yuto Osada

Authors
  1. Koichi Ohno
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  2. Yuto Osada
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Editor information

Editors and Affiliations

  1. , LASMEA, Clermont University, avenue des Landais 24, Aubiere Cedex, 63177, France

    Philip E. Hoggan

  2. Dept. Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  3. Labo. Chimie Physique, CNRS, rue Pierre et Marie Curie 11, Paris, 75005, France

    Jean Maruani

  4. Dept. Chemistry, Michigan State University, Chemistry Building, East Lansing, 48824, Michigan, USA

    Piotr Piecuch

  5. Inst. Matemáticas y Física, Fundamental (IMAFF), CSIC Madrid, C/ Serrano 123, Madrid, 28006, Spain

    Gerardo Delgado-Barrio

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Ohno, K., Osada, Y. (2012). Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method. In: Hoggan, P., Brändas, E., Maruani, J., Piecuch, P., Delgado-Barrio, G. (eds) Advances in the Theory of Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 22. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-2076-3_22

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