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タイトル: | Communications: A systematic method for locating transition structures of A+B-->X type reactions. |
著者: | Maeda, Satoshi Morokuma, Keiji |
著者名の別形: | 前田, 理 |
発行日: | 28-Jun-2010 |
出版者: | American Institute of Physics |
誌名: | The Journal of chemical physics |
巻: | 132 |
号: | 24 |
論文番号: | 241102 |
抄録: | Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of A+B-->X(+Y) type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels-Alder, and Wittig reactions. |
著作権等: | © 2010 American Institute of Physics |
URI: | http://hdl.handle.net/2433/126689 |
DOI(出版社版): | 10.1063/1.3457903 |
PubMed ID: | 20590171 |
出現コレクション: | 学術雑誌掲載論文等 |
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