A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway

Harabuchi, Yu; Taketsugu, Tetsuya

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2011, 130(2-3), 305-315

Permalink : https://hdl.handle.net/2115/50152

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アクセス権	open access
URI	https://hdl.handle.net/2115/50152
タイトル	A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway
著者	著者名 Harabuchi, Yu
著者	e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya
言語	英語
キーワード	Bifurcation
	Totally symmetric valley-ridge inflection
	Intrinsic reaction path
発行日	2011-10
出版者	Springer Berlin / Heidelberg
収録物名	Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
巻(号)	130(2-3)
ページ	305-315
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	The original publication is available at www.springerlink.com
PISSN	1432-881X
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1007/s00214-011-0977-x