From synchronous to sequential double proton transfer: Quantum dynamics simulations for the model porphine

Journal of Physical Chemistry A

Volumn 114, Issue 42, 2010, Pages 11252-11262

  Accardi, Antonio ^a   Barth, Ingo ^a   Kühn, Oliver ^b   Manz, Jörn ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE ROUTES; BACK REACTION; DAMPED OSCILLATIONS; DOUBLE PROTON TRANSFER; FLUX DENSITIES; FORWARD REACTIONS; INITIAL STATE; L-SHAPED; NON EQUILIBRIUM; PORPHINE; PROOF OF PRINCIPLES; QUANTITATIVE RESULT; QUANTUM DYNAMICS SIMULATION; SADDLE POINT; SEQUENTIAL MECHANISM; TIME EVOLUTIONS; WAVE-PACKET DYNAMICS;

COMPUTER SIMULATION; PROTON TRANSFER; QUANTUM CHEMISTRY; TITRATION; WAVE PACKETS;

DYNAMICS;

PORPHINE; PORPHYRIN; PROTON;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

MOLECULAR DYNAMICS SIMULATION; PORPHYRINS; PROTONS; QUANTUM THEORY;

EID: 77958482575     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103435d     Document Type: Article

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