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A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway
| Title: | A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway |
| Authors: | Harabuchi, Yu Browse this author | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Keywords: | Bifurcation | | Totally symmetric valley-ridge inflection | | Intrinsic reaction path |
| Issue Date: | Oct-2011 |
| Publisher: | Springer Berlin / Heidelberg |
| Journal Title: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |
| Volume: | 130 |
| Issue: | 2-3 |
| Start Page: | 305 |
| End Page: | 315 |
| Publisher DOI: | 10.1007/s00214-011-0977-x |
| Abstract: | Appearance of the valley-ridge inflection (VRI) point on the intrinsic reaction path (IRP) introduces geometrical instability of the reaction coordinate, and sometimes leads to two different product minima on the potential energy surface (PES). A significant role of the totally-symmetric VRI point on the IRP is discussed from the viewpoint of branching of the reaction pathway. As illustrative examples, ab initio calculations were performed to determine the IRP for XCHO^[-] + CH3Cl (X = H, CH3) at the Møller-Plesset second-order perturbation theory (MP2) level with 6-31+G(d) basis sets and geometric features of the PES around the IRP have been analyzed. |
| Rights: | The original publication is available at www.springerlink.com |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/50152 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 武次 徹也
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