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Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory

Coto, PB ; Sinicropi, A ; De Vico, Luca LU ; Ferre, N and Olivucci, M (2006) In Molecular Physics 104(5-7). p.983-991
Abstract
The branching plane associated with the conical intersection controlling the photochemical Z -> E isomerization reaction of rhodopsin has been mapped using a CASPT2//CASSCF/ AMBER quantum mechanics-molecular mechanics method. The nature of the derivative coupling and gradient difference vectors spanning the branching plane has been investigated, showing that the conical intersection is not only associated with the isomerization process but also to a charge transfer along the retinal backbone. Using a simple Landau-Zener model, the paper discusses the possible effects of the documented conical intersection topologies on the efficiency of the reactive process. It is argued that the peculiar shape of the conical intersection favours decay... (More)
The branching plane associated with the conical intersection controlling the photochemical Z -> E isomerization reaction of rhodopsin has been mapped using a CASPT2//CASSCF/ AMBER quantum mechanics-molecular mechanics method. The nature of the derivative coupling and gradient difference vectors spanning the branching plane has been investigated, showing that the conical intersection is not only associated with the isomerization process but also to a charge transfer along the retinal backbone. Using a simple Landau-Zener model, the paper discusses the possible effects of the documented conical intersection topologies on the efficiency of the reactive process. It is argued that the peculiar shape of the conical intersection favours decay at structures that are geometrically displaced towards the photoproduct bathorhodopsin. (Less)
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; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Molecular Physics
volume
104
issue
5-7
pages
983 - 991
publisher
Taylor & Francis
external identifiers
  • wos:000236853100029
  • scopus:33645794978
ISSN
1362-3028
DOI
10.1080/00268970500415865
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
e30aa23b-1044-4dd3-b179-e66bb2ab7c1b (old id 411131)
date added to LUP
2016-04-01 11:48:07
date last changed
2021-03-24 02:20:27
@article{e30aa23b-1044-4dd3-b179-e66bb2ab7c1b,
  abstract     = {The branching plane associated with the conical intersection controlling the photochemical Z -> E isomerization reaction of rhodopsin has been mapped using a CASPT2//CASSCF/ AMBER quantum mechanics-molecular mechanics method. The nature of the derivative coupling and gradient difference vectors spanning the branching plane has been investigated, showing that the conical intersection is not only associated with the isomerization process but also to a charge transfer along the retinal backbone. Using a simple Landau-Zener model, the paper discusses the possible effects of the documented conical intersection topologies on the efficiency of the reactive process. It is argued that the peculiar shape of the conical intersection favours decay at structures that are geometrically displaced towards the photoproduct bathorhodopsin.},
  author       = {Coto, PB and Sinicropi, A and De Vico, Luca and Ferre, N and Olivucci, M},
  issn         = {1362-3028},
  language     = {eng},
  number       = {5-7},
  pages        = {983--991},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory},
  url          = {http://dx.doi.org/10.1080/00268970500415865},
  doi          = {10.1080/00268970500415865},
  volume       = {104},
  year         = {2006},
}