Ab initio study of the excited singlet states of all-trans α,ω -diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation

Journal of Chemical Physics

Volumn 131, Issue 17, 2009, Pages

  Mizukami, Wataru ^a   Kurashige, Yuki ^a,b   Ehara, Masahiro ^a,b   Yanai, Takeshi ^a,b   Itoh, Takao ^c  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; C-BANDS; COMPLETE ACTIVE SPACE; COMPUTATIONAL SIMULATION; COMPUTATIONALLY EFFICIENT; DIPHENYLPOLYENES; DIRECT PRODUCT; DOUBLE BONDS; ELECTRONIC SPECTRUM; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY MINIMA; EXCITED SINGLET STATE; EXPERIMENTAL DATA; FLUORESCENCE SPECTRA; FRANCK-CONDON APPROXIMATION; GEOMETRIC DIFFERENCE; MULTI REFERENCE; NORMAL COORDINATE; PLESSET PERTURBATION THEORY; REALISTIC SIMULATION; REFERENCE FUNCTIONS; RELATIVE INTENSITY; SINGLET EXCITED STATE; SPECTRAL DATA; STRETCHING MODES; VERTICAL EXCITATION ENERGY; VIBRATIONAL ANALYSIS; VIBRATIONAL HAMILTONIAN; VIBRATIONAL WAVE FUNCTIONS; VIBRONIC COUPLING;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ORGANIC COMPOUNDS; PERTURBATION TECHNIQUES; WAVE FUNCTIONS;

FLUORESCENCE;

POLYENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY; SPECTROFLUOROMETRY; STEREOISOMERISM; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; POLYENES; QUANTUM THEORY; SPECTROMETRY, FLUORESCENCE; STEREOISOMERISM; THERMODYNAMICS;

EID: 70449382063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3261729     Document Type: Article

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