Car-parrinello molecular dynamics study of the intramolecular vibrational mode-sensitive double proton-transfer mechanisms in porphycene

Journal of Physical Chemistry A

Volumn 114, Issue 6, 2010, Pages 2313-2318

  Walewski, ŁUkasz ^a   Waluk, Jacek ^b   Lesyng, Bogdan ^c  

^a UNIVERSITY OF WARSAW   (Poland)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

1-FORMS; AB INITIO; AB INITIO SIMULATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; DOUBLE PROTON TRANSFER; DOUBLE-MODE; EXPERIMENTAL DATA; GAS-PHASE REACTIONS; GASPHASE; HIGH RESOLUTION SIMULATIONS; HIGH-RESOLUTION LASER SPECTROSCOPY; INTRAMOLECULAR VIBRATIONAL MODES; MD SIMULATION; MOLECULAR SCAFFOLDS; NON EQUILIBRIUM; PORPHYCENE; PROTON-TRANSFER MECHANISM; THERMODYNAMIC EQUILIBRIA; VIBRATIONAL EXCITATION; VIBRATIONAL MODES;

EXCITED STATES; GASES; LASER SPECTROSCOPY; MOLECULAR DYNAMICS; POPULATION STATISTICS; REACTION RATES; SCAFFOLDS;

PROTONS;

PORPHYCENE; PORPHYRIN; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; STEREOISOMERISM; THERMODYNAMICS; VIBRATION;

MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PORPHYRINS; PROTONS; STEREOISOMERISM; THERMODYNAMICS; VIBRATION;

EID: 77649117951     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp907754r     Document Type: Article

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