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dc.contributor.author
Hofmann, Cornelia
dc.contributor.author
Landsman, Alexandra S.
dc.contributor.author
Keller, Ursula
dc.date.accessioned
2018-04-06T16:10:57Z
dc.date.available
2018-03-08T04:11:38Z
dc.date.available
2018-03-20T17:45:58Z
dc.date.available
2018-04-06T16:10:57Z
dc.date.issued
2018-02
dc.identifier.issn
2076-3417
dc.identifier.other
10.3390/app8030341
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/247424
dc.identifier.doi
10.3929/ethz-b-000247424
dc.description.abstract
Born-Oppenheimer molecular dynamics trajectory calculations at the HCTH147/6-31G** level of theory simulate the dissociation dynamics of photolytically excited 1,1-difluoroethyl radicals. EOMCCSD/AUG-cc-pVDZ calculations show that an excitation energy of 94.82 kcal/mol is necessary to initiate photodissociation reactions. In contrast to photodissociation dynamics of ethyl radicals where a large discrepancy between actual dissociation rates and rates that are predicted by statistical rate theories, we find reaction rates of 5.1 × 1011 s−1 for the dissociation of an H atom, which is in perfect accord with what is predicted by Rice-Ramsperger-Kassel-Marcus (RRKM) calculations and there is no indication of any nonstatistical effects. However, our trajectory calculations show a much larger fraction of C–C bond breakage reaction of 56% occurring than that expected by RRKM (only 16%).
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
MDPI
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.subject
Classical trajectory Monte Carlo simulation
en_US
dc.subject
High harmonic spectroscopy
en_US
dc.subject
Strong-field ionisation
en_US
dc.subject
Two-colour high harmonic generation
en_US
dc.title
Disentangling long trajectory contributions in two-colour High Harmonic Generation
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
ethz.journal.title
Applied Sciences
ethz.journal.volume
8
en_US
ethz.journal.issue
3
en_US
ethz.pages.start
341
en_US
ethz.size
13 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Basel
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02010 - Dep. Physik / Dep. of Physics::02510 - Institut für Quantenelektronik / Institute for Quantum Electronics::03371 - Keller, Ursula / Keller, Ursula
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02010 - Dep. Physik / Dep. of Physics::02510 - Institut für Quantenelektronik / Institute for Quantum Electronics::03371 - Keller, Ursula / Keller, Ursula
ethz.date.deposited
2018-03-08T04:11:59Z
ethz.source
SCOPUS
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2018-04-06T16:11:02Z
ethz.rosetta.lastUpdated
2024-02-02T04:22:24Z
ethz.rosetta.versionExported
true
ethz.COinS
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