Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift
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.
|Enheter & grupper|
Ämnesklassifikation (UKÄ) – OBLIGATORISK
|Tidskrift||Journal of Chemical Theory and Computation|
|Status||Published - 2009|
|Peer review utförd||Ja|