dc.contributor.author
Eyles, C. J.
dc.contributor.author
Leibscher, M.
dc.date.accessioned
2018-06-08T03:14:08Z
dc.date.available
2015-11-05T08:18:57.260Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/14751
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-18941
dc.description.abstract
We propose a method to steer the outcome of reactive atom-diatom scattering,
using rotational wavepackets excited by strong non-resonant laser pulses. Full
close-coupled quantum mechanical scattering calculations of the D+H2 and F+H2
reactions are presented, where the H2 molecule exists as a coherent
superposition of rotational states. The nuclear spin selective control over
the molecular bond axis alignment afforded by the creation of rotational
wavepackets is applied to reactive scattering systems, enabling a nuclear spin
selective influence to be exerted over the reactive dynamics. The extension of
the conventional eigenstate-to-eigenstate scattering problem to the case in
which the initial state is composed of a coherent superposition of rotational
states is detailed, and a selection of example calculations are discussed,
along with their mechanistic implications. The feasibility of the
corresponding experiments is considered, and a suitable simple two pulse laser
scheme is shown to strongly differentiate the reactivities of o-H2 and p-H2.
en
dc.rights.uri
http://publishing.aip.org/authors/web-posting-guidelines
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik
dc.title
Reactive scattering dynamics of rotational wavepackets
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation
Journal of Chemical Physics. - 139 (2013), 10, Artikel Nr. 104315
dc.title.subtitle
A case study using the model H+H2 and F+H2 reactions with aligned and anti-
aligned H2
dcterms.bibliographicCitation.doi
10.1063/1.4820881
dcterms.bibliographicCitation.url
http://dx.doi.org/10.1063/1.4820881
refubium.affiliation
Biologie, Chemie, Pharmazie
de
refubium.funding
OpenAccess Publikation in Allianzlizenz
refubium.mycore.fudocsId
FUDOCS_document_000000023419
refubium.resourceType.isindependentpub
no
refubium.mycore.derivateId
FUDOCS_derivate_000000005631
dcterms.accessRights.openaire
open access
dc.relation.hascorrection
https://refubium.fu-berlin.de/handle/fub188/14195