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From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/59009

Title: From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry
Authors: Maeda, Satoshi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Ohno, Koichi Browse this author
Morokuma, Keiji Browse this author
Issue Date: 23-Feb-2015
Publisher: American Chemical Society
Journal Title: Journal of the american chemical society
Volume: 137
Issue: 10
Start Page: 3433
End Page: 3445
Publisher DOI: 10.1021/ja512394y
PMID: 25705857
Abstract: The photodissociation of small molecules occurs upon irradiation by ultraviolet visible light, and it is a very important Chemical process in Earth's atmosphere, in the atmospheres of other planets, and in interstellar media. Photodissociation is an important method used to thoroughly investigate the fundamental issues of chemical,reactivity. Photodissociation involves Molecules and reaction fragments moving over ground and excited-state potential surfaces (PESs). Molecules can move on a single PES (adiabatic pathway) or can cross over from one PES to another (nondiabatic pathways). For a full theoretical understanding Of a photodissociation mechanism, all of the important nonadiabatic and adiabatic pathway must be determined. This is not an easy task. We have developed an efficient computational method, called the global reaction route mapping (GRRM) strategy, that allows a, theoretical exploration of ground- and excited-state PESs and their crossing seams in an automatic manner. In this Perspective, we summarize our approaches and present examples of their application together with newly determined chemical insights. These include the complex photodissociation mechanism of the formaldehyde molecule,, the exclusive excited-state roaming dynamics of the nitrate radical, and all product channels and conformational memory in the photodissociation of the formic acid molecule. Finally, perspectives for the theoretical design of photofunctional molecules ate discussed.
Type: article
URI: http://hdl.handle.net/2115/59009
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)

Submitter: 前田 理

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