Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

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.

Detaljer

Författare
  • Luca De Vico
  • Roland Lindh
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)186-191
TidskriftJournal of Chemical Theory and Computation
Volym5
Utgivningsnummer1
StatusPublished - 2009
PublikationskategoriForskning
Peer review utfördJa