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

De Vico, Luca LU and Lindh, Roland LU (2009) In Journal of Chemical Theory and Computation 5(1). p.186-191
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
5
issue
1
pages
186 - 191
publisher
The American Chemical Society
external identifiers
  • wos:000262432000019
  • scopus:61549090287
ISSN
1549-9618
DOI
10.1021/ct800348s
language
English
LU publication?
yes
id
f1878652-4eb3-478b-82a8-c63c31229cdc (old id 1312790)
date added to LUP
2009-03-13 12:32:54
date last changed
2017-01-01 04:41:08
@article{f1878652-4eb3-478b-82a8-c63c31229cdc,
  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.},
  author       = {De Vico, Luca and Lindh, Roland},
  issn         = {1549-9618},
  language     = {eng},
  number       = {1},
  pages        = {186--191},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde},
  url          = {http://dx.doi.org/10.1021/ct800348s},
  volume       = {5},
  year         = {2009},
}