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Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2009 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 5, no 1, 186-191 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 5, no 1, 186-191 p.
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Chemical Sciences
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URN: urn:nbn:se:uu:diva-143873DOI: 10.1021/ct800348sOAI: oai:DiVA.org:uu-143873DiVA: diva2:392352
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2017-12-11

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Lindh, Roland

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