Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
(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:
https://lup.lub.lu.se/record/1312790
- author
- De Vico, Luca LU and Lindh, Roland LU
- organization
- publishing date
- 2009
- 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 (ACS)
- external identifiers
-
- wos:000262432000019
- scopus:61549090287
- pmid:26609831
- ISSN
- 1549-9618
- DOI
- 10.1021/ct800348s
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- f1878652-4eb3-478b-82a8-c63c31229cdc (old id 1312790)
- date added to LUP
- 2016-04-01 11:56:24
- date last changed
- 2023-01-03 01:31:59
@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 (ACS)}},
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}},
doi = {{10.1021/ct800348s}},
volume = {{5}},
year = {{2009}},
}