Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Lukeš, Vladimír ^a   Šolc, Roland ^a   Barbatti, Mario ^b   Elstner, Marcus ^c   Lischka, Hans ^b   Kauffmann, Harald Friedrich ^b  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b UNIVERSITY OF VIENNA   (Austria)

^c GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; AROMATIC COMPOUNDS; CHARGE DENSITY; DYNAMICS; EXCITED STATES; FLUORESCENCE; LIGHT EMISSION; LUMINESCENCE; OLIGOMERS; ORGANIC POLYMERS; POLYMERS; SULFUR COMPOUNDS; WAVE FUNCTIONS;

ABSORPTION AND FLUORESCENCE SPECTRUMS; AROMATIC RINGS; DYNAMICS SIMULATIONS; ELECTRONIC ABSORPTIONS; EXPERIMENTAL SPECTRUMS; FUNCTIONAL TIGHT BINDINGS; GEOMETRY OPTIMIZATIONS; SEMIEMPIRICAL; SYSTEMATIC STUDIES; TERPHENYL; TORSIONAL POTENTIALS; VIBRATIONAL BROADENING;

EMISSION SPECTROSCOPY;

BENZENE;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; MECHANICAL TORSION; MOTION; QUANTUM THEORY; SPECTROFLUOROMETRY; SURFACE PROPERTY; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

ABSORPTION; BENZENE; ELECTRONS; MODELS, CHEMICAL; MOTION; QUANTUM THEORY; SPECTROMETRY, FLUORESCENCE; SPECTROPHOTOMETRY, ULTRAVIOLET; SURFACE PROPERTIES; TORSION, MECHANICAL; VIBRATION;

EID: 55349113220     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2998523     Document Type: Article

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