Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Tapavicza, Enrico ^a   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a   Filippi, Claudia ^b,c   Casida, Mark E ^d  

^a EPFL   (Switzerland)

^b UNIVERSITEIT LEIDEN   (Netherlands)

^c UNIVERSITY OF TWENTE   (Netherlands)

^d UNIVERSITÉ JOSEPH FOURIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL TRAJECTORIES; CONICAL INTERSECTIONS; DIFFUSION MONTE CARLO; ELECTRONIC GROUND STATES; EQUILIBRIUM GEOMETRIES; FUNCTIONALS; MINIMUM ENERGY; OXIRANE; POTENTIAL ENERGY CURVES; REACTION PATHS; RING-OPENING; SPECIFIC INFORMATION; TIME-DEPENDENT DENSITY; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; TRAJECTORY SURFACE HOPPING;

DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRIC EXCITATION; EXCITED STATES; INTERSECTIONS; NEGATIVE IONS; POTENTIAL ENERGY; TRAJECTORIES; WAVE FUNCTIONS;

SURFACE REACTIONS;

EID: 52949099100     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2978380     Document Type: Article

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