Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Plasser, Felix ^a   Granucci, Giovanni ^b   Pittner, Jiri ^c   Barbatti, Mario ^d   Persico, Maurizio ^b   Lischka, Hans ^a,e  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITY OF PISA   (Italy)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^d MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^e TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DIMERS; ELECTRON TRANSITIONS; ENERGY TRANSFER; ETHYLENE; EXCITATION ENERGY; FREE RADICAL REACTIONS; HYDROGEN BONDS; NUMERICAL METHODS; POSITIVE IONS; WAVE FUNCTIONS;

ELECTRONIC WAVE FUNCTIONS; EXCITED-STATE DYNAMICS; INTERMOLECULAR DISTANCE; NON ADIABATIC INTERACTIONS; NON-ADIABATIC COUPLING; NONADIABATIC COUPLING TERMS; PROTON COUPLED ELECTRON TRANSFERS; QUANTITATIVE DESCRIPTION;

EXCITED STATES;

2 HYDROXYPYRIDINE; 2-HYDROXYPYRIDINE; ETHYLENE; ETHYLENE DERIVATIVE; PYRIDONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; ELECTRON TRANSPORT;

DIMERIZATION; ELECTRON TRANSPORT; ETHYLENES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PYRIDONES;

EID: 84871230342     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4738960     Document Type: Article

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