SCC-DFTB energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene

International Journal of Quantum Chemistry

Volumn 106, Issue 3, 2006, Pages 636-640

  Walewski, L ^a,b   Krachtus, D ^d   Fischer, S ^d   Smith, J C ^d   BaLa P ^c,d   Lesyng, B ^a,b  

^a UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

^c NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^d UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Malonaldehyde; Porphycene; Proton transfer; Quantum chemical dynamics; SCC DFTB

Indexed keywords

ALDEHYDES; BINDING ENERGY; ENERGY GAP; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY;

MALONALDEHYDES; PORPHYCENE; PROTON TRANSFER; QUANTUM CHEMICAL DYNAMICS; SELF-CONSISTENT CHARGE-DENSITY FUNCTIONAL TIGHT-BINDING (SSC-DFTB);

CHARGE TRANSFER;

EID: 33645308231     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20810     Document Type: Conference Paper

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