Computation of the tunneling H-transfer reaction kinetics in the fluorene molecular crystal

Molecular Physics

Volumn 106, Issue 20, 2008, Pages 2391-2405

  Basilevsky, Mikhail V ^a   Tikhomirov, Viacheslav A ^b  

^a PHOTOCHEMISTRY CENTER   (Russian Federation)

^b KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

Golden Rule kinetics; Isotope effect; Low temperature kinetics; Reactive tunneling

Indexed keywords

ATOMIC PHYSICS; ATOMS; CARRIER MOBILITY; COMPUTATIONAL METHODS; CRYSTAL LATTICES; HYDROGEN; ISOTOPES; MOLECULAR CRYSTALS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS; REACTION RATES; SOLIDS; TUNNELING (EXCAVATION); TWO DIMENSIONAL;

ABSOLUTE VALUES; DENSITY PARAMETERS; DIMENSIONAL MODELS; DYNAMICAL ENERGIES; EMPIRICAL COMPUTATIONS; EXPONENTIAL DEPENDENCES; FITTED VALUES; FLUORENE; GOLDEN RULE KINETICS; GOLDEN RULES; HEAVY ATOMS; HYDROGEN ATOMS; ISOTOPE EFFECT; ISOTOPE EFFECTS; LATTICE DYNAMICS; LOW-TEMPERATURE KINETICS; MOLECULAR MODES; PHONON FREQUENCIES; QM/MM APPROACHES; RATE CALCULATIONS; REACTION CENTRES; REACTIVE TUNNELING; TEMPERATURE DEPENDENCES; TRANSFER PROCESSES; TRANSFER REACTIONS; TRANSITION AMPLITUDES; TRIPLET STATES; TUNNELING REGIMES; WIDE TEMPERATURE RANGES;

RATE CONSTANTS;

EID: 57049181871     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802502501     Document Type: Article

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