Matches in SemOpenAlex for { <https://semopenalex.org/work/W1501473462> ?p ?o ?g. }
Showing items 1 to 86 of
86
with 100 items per page.
- W1501473462 endingPage "167" @default.
- W1501473462 startingPage "163" @default.
- W1501473462 abstract "We present a non-adiabatic molecular dynamics simulation of a Na2+ molecule embedded in a single shell solvent made of 17 Ar atoms. The simulation is based on first principles calculation for 1-electron system combined with Tully surface hopping algorithm. The system is promoted to the first excited state and then followed during the first 10 ps. The dynamics can be divided into three temporal stages. First, the excess energy is quickly carried out by the Ar atoms aligned with the molecular axis. Second, during the 2 first picosecond, the Na2+ molecule expands and surface hopping takes place. Finally, the system enters a chaotic stage, which determines the issue of the dynamics. Recombination of Na2+ with almost complete evaporation of the solvent atoms occurs for 25% of the trajectories. Dissociation occurs otherwise, leading to the formation of small Na+Arp clusters, with an average value p¯=6." @default.
- W1501473462 created "2016-06-24" @default.
- W1501473462 creator A5017037505 @default.
- W1501473462 creator A5025347283 @default.
- W1501473462 creator A5069042671 @default.
- W1501473462 creator A5073499946 @default.
- W1501473462 creator A5080541293 @default.
- W1501473462 date "2009-07-01" @default.
- W1501473462 modified "2023-10-18" @default.
- W1501473462 title "Non-adiabatic molecular dynamics of excited <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si14.gif display=inline overflow=scroll><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>Na</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> solvated in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si15.gif display=inline overflow=scroll><mml:mrow><mml:msub><mml:mrow><mml:…" @default.
- W1501473462 cites W1517726312 @default.
- W1501473462 cites W1575304673 @default.
- W1501473462 cites W1970997154 @default.
- W1501473462 cites W1973418865 @default.
- W1501473462 cites W1982209225 @default.
- W1501473462 cites W2001291578 @default.
- W1501473462 cites W2007203783 @default.
- W1501473462 cites W2009836947 @default.
- W1501473462 cites W2021666038 @default.
- W1501473462 cites W2030671566 @default.
- W1501473462 cites W2038029283 @default.
- W1501473462 cites W2049883071 @default.
- W1501473462 cites W2052266272 @default.
- W1501473462 cites W2057984730 @default.
- W1501473462 cites W2060592575 @default.
- W1501473462 cites W2068920655 @default.
- W1501473462 cites W2073971638 @default.
- W1501473462 cites W2085266326 @default.
- W1501473462 cites W2167497791 @default.
- W1501473462 cites W2168925665 @default.
- W1501473462 doi "https://doi.org/10.1016/j.cplett.2009.06.032" @default.
- W1501473462 hasPublicationYear "2009" @default.
- W1501473462 type Work @default.
- W1501473462 sameAs 1501473462 @default.
- W1501473462 citedByCount "15" @default.
- W1501473462 countsByYear W15014734622012 @default.
- W1501473462 countsByYear W15014734622013 @default.
- W1501473462 countsByYear W15014734622014 @default.
- W1501473462 countsByYear W15014734622015 @default.
- W1501473462 countsByYear W15014734622016 @default.
- W1501473462 countsByYear W15014734622020 @default.
- W1501473462 countsByYear W15014734622022 @default.
- W1501473462 countsByYear W15014734622023 @default.
- W1501473462 crossrefType "journal-article" @default.
- W1501473462 hasAuthorship W1501473462A5017037505 @default.
- W1501473462 hasAuthorship W1501473462A5025347283 @default.
- W1501473462 hasAuthorship W1501473462A5069042671 @default.
- W1501473462 hasAuthorship W1501473462A5073499946 @default.
- W1501473462 hasAuthorship W1501473462A5080541293 @default.
- W1501473462 hasConcept C109663097 @default.
- W1501473462 hasConcept C11413529 @default.
- W1501473462 hasConcept C121332964 @default.
- W1501473462 hasConcept C138885662 @default.
- W1501473462 hasConcept C27206212 @default.
- W1501473462 hasConcept C2781324535 @default.
- W1501473462 hasConcept C41008148 @default.
- W1501473462 hasConcept C97355855 @default.
- W1501473462 hasConceptScore W1501473462C109663097 @default.
- W1501473462 hasConceptScore W1501473462C11413529 @default.
- W1501473462 hasConceptScore W1501473462C121332964 @default.
- W1501473462 hasConceptScore W1501473462C138885662 @default.
- W1501473462 hasConceptScore W1501473462C27206212 @default.
- W1501473462 hasConceptScore W1501473462C2781324535 @default.
- W1501473462 hasConceptScore W1501473462C41008148 @default.
- W1501473462 hasConceptScore W1501473462C97355855 @default.
- W1501473462 hasIssue "4-6" @default.
- W1501473462 hasLocation W15014734621 @default.
- W1501473462 hasOpenAccess W1501473462 @default.
- W1501473462 hasPrimaryLocation W15014734621 @default.
- W1501473462 hasRelatedWork W1579539767 @default.
- W1501473462 hasRelatedWork W1580401869 @default.
- W1501473462 hasRelatedWork W2043858810 @default.
- W1501473462 hasRelatedWork W2060631552 @default.
- W1501473462 hasRelatedWork W2333698505 @default.
- W1501473462 hasRelatedWork W2351491280 @default.
- W1501473462 hasRelatedWork W2371447506 @default.
- W1501473462 hasRelatedWork W2386767533 @default.
- W1501473462 hasRelatedWork W2547529964 @default.
- W1501473462 hasRelatedWork W303980170 @default.
- W1501473462 hasVolume "476" @default.
- W1501473462 isParatext "false" @default.
- W1501473462 isRetracted "false" @default.
- W1501473462 magId "1501473462" @default.
- W1501473462 workType "article" @default.
