期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 1, 页码 186-191出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800348s
关键词
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资金
- Foundation BLANCEFLOR Boncompagni-Ludovisi nee Bildt
Photochemical reactions rationalization is a key aspect for the understanding and setup of novel experiment and novel photoinitiated pathways. In this respect, the relationship between minimum energy paths over an excited-state and the intersection to lower potential energy surfaces is fundamental. In order to help the understanding of this relationship, in this study we present a novel kind of constraint for geometry optimizations, namely, an orthogonality constraint. Its possible applications are described. A complete example on how to retrieve the direct relationship between a minimum energy path over an excited-state potential energy surface and a conical intersection seam is given for C-2v symmetry constrained formaldehyde. The advantages of using the novel constraint when rationalizing a (photo)chemical reaction are presented.
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