SwePub
Tyck till om SwePub Sök här!
Sök i SwePub databas

  Utökad sökning

Träfflista för sökning "WFRF:(Kirrander Adam) "

Sökning: WFRF:(Kirrander Adam)

  • Resultat 1-4 av 4
Sortera/gruppera träfflistan
   
NumreringReferensOmslagsbildHitta
1.
  • Borne, Kurtis D., et al. (författare)
  • Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
  • 2024
  • Ingår i: NATURE CHEMISTRY. - 1755-4330 .- 1755-4349. ; 16, s. 499-505
  • Tidskriftsartikel (refereegranskat)abstract
    • The light-induced ultrafast switching between molecular isomers norbornadiene and quadricyclane can reversibly store and release a substantial amount of chemical energy. Prior work observed signatures of ultrafast molecular dynamics in both isomers upon ultraviolet excitation but could not follow the electronic relaxation all the way back to the ground state experimentally. Here we study the electronic relaxation of quadricyclane after exciting in the ultraviolet (201 nanometres) using time-resolved gas-phase extreme ultraviolet photoelectron spectroscopy combined with non-adiabatic molecular dynamics simulations. We identify two competing pathways by which electronically excited quadricyclane molecules relax to the electronic ground state. The fast pathway (<100 femtoseconds) is distinguished by effective coupling to valence electronic states, while the slow pathway involves initial motions across Rydberg states and takes several hundred femtoseconds. Both pathways facilitate interconversion between the two isomers, albeit on different timescales, and we predict that the branching ratio of norbornadiene/quadricyclane products immediately after returning to the electronic ground state is approximately 3:2.
  •  
2.
  •  
3.
  • Nkambule, Sifiso Musa, 1980- (författare)
  • Theoretical studies of chemical dynamics on excited states, driven by non-adiabatic effects : Charge recombination reactions
  • 2016
  • Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
    • This thesis is based on theoretical studies of molecular collisions occurring at relatively low to intermediate collision energies. The collisions are called dissociative recombination (DR) and mutual neutralization (MN). In a molecular quantum mechanical picture, both reactions involve many highly excited molecular electronic states that are interacting by non-adiabatic couplings with each other. The molecular complexes involved in the collisions are relatively (diatomic or triatomic systems) composed of relative light atoms. This allows for accurate quantum chemistry calculations and a quantum mechanical description of the nuclear motions. The reactions studied here are the MN reaction in collisions of H++ H-, Li++ F-, and He++ H- and the DR reaction of H2O+. Rotational couplings are investigated in the study of MN reaction for  He++ H . For some reactions, the electronic resonant states have to be considered. These are not bound states, but are states interacting with the ionization continuum. Electronic structure calculations are combined with electron scattering calculations to accurately compute potential energy curves for the resonant states involved in the DR of H2O+ and the MN of  He++ H. From these calculations, the autoionization widths of the resonant states are also obtained. Once the potential energy curves are computed for the systems, the nuclear dynamics are studied either semi-classically, using the Landau-Zener method or quantum mechanically, employing the time-independent and time-dependant Schrödinger equations. Reaction cross section and final states distribution are computed for all the reactions, showing significantly large cross section at low to intermediate collision energies. For the MN processes, studied here, not only total cross sections are calculated but differential cross sections as well. Where possible, comparisons with previous experimental and theoretical results are performed
  •  
4.
  •  
Skapa referenser, mejla, bekava och länka
  • Resultat 1-4 av 4
Typ av publikation
tidskriftsartikel (3)
doktorsavhandling (1)
Typ av innehåll
refereegranskat (3)
övrigt vetenskapligt/konstnärligt (1)
Författare/redaktör
Weber, Peter M. (3)
Domcke, Wolfgang (2)
Rudenko, Artem (2)
Rolles, Daniel (2)
Ueda, Kiyoshi (2)
Vacher, Morgane (2)
visa fler...
Neumark, Daniel M. (2)
Kowalewski, Markus (2)
Mukamel, Shaul (2)
Minitti, Michael P. (2)
Miller, R. J. Dwayne (2)
Stolow, Albert (2)
Centurion, Martin (2)
Feifel, Raimund (1)
Boll, Rebecca (1)
Erk, Benjamin (1)
Holland, David M. P. (1)
Rouzee, Arnaud (1)
Squibb, Richard J. (1)
Ashfold, Michael N R (1)
Lindh, Roland (1)
Prince, Kevin C. (1)
Coreno, Marcello (1)
Decleva, Piero (1)
Borne, Kurtis D. (1)
Cooper, Joseph C. (1)
Bachmann, Julien (1)
Bhattacharyya, Surje ... (1)
Bonanomi, Matteo (1)
Bosch, Michael (1)
Callegari, Carlo (1)
Curchod, Basile F. E ... (1)
Danailov, Miltcho B. (1)
Demidovich, Alexande ... (1)
Di Fraia, Michele (1)
Facciala, Davide (1)
Forbes, Ruaridh J. G ... (1)
Hansen, Christopher ... (1)
Ingle, Rebecca A. (1)
Ma, Lingyu (1)
Mcghee, Henry G. (1)
Muvva, Sri Bhavya (1)
Nunes, Joao Pedro Fi ... (1)
Odate, Asami (1)
Pathak, Shashank (1)
Plekan, Oksana (1)
Rebernik, Primoz (1)
Simoncig, Alberto (1)
Venkatachalam, Anbu ... (1)
Vozzi, Caterina (1)
visa färre...
Lärosäte
Uppsala universitet (2)
Göteborgs universitet (1)
Kungliga Tekniska Högskolan (1)
Stockholms universitet (1)
Språk
Engelska (4)
Forskningsämne (UKÄ/SCB)
Naturvetenskap (4)

År

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy