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.
Keywords
- Transition Structure
- Potential Energy Surface
- Reaction Pathway
- Reaction Channel
- Intrinsic Reaction Coordinate
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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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.
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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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