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 C2v symmetry constrained formaldehyde. The advantages of using the novel constraint when rationalizing a (photo)chemical reaction are presented. © 2009 American Chemical Society.
Scheda prodotto non validato
Scheda prodotto in fase di analisi da parte dello staff di validazione
|Titolo:||Location of two seams in the proximity of the C2v ππ* minimum energy path of formaldehyde|
|Rivista:||JOURNAL OF CHEMICAL THEORY AND COMPUTATION|
|Citazione:||DE VICO, L., & Lindh, R. (2009). Location of two seams in the proximity of the C2v ππ* minimum energy path of formaldehyde. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(1), 186-191.|
|Appare nelle tipologie:||1.1 Articolo in rivista|
File in questo prodotto: