Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches

Journal of Physical Chemistry A

Volumn 119, Issue 21, 2015, Pages 5426-5438

  Petrone, Alessio ^a   Cerezo, Javier ^b   Ferrer, Francisco J Avila ^b,c   Donati, Greta ^a   Improta, Roberto ^d   Rega, Nadia ^a,e   Santoro, Fabrizio ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CNR   (Italy)

^c UNIVERSITY OF MÁLAGA   (Spain)

^d CNR   (Italy)

^e ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER COMPUTING; COMPUTATION THEORY; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; POLYMER FILMS; QUANTUM THEORY; SOLVENTS; WATER ABSORPTION;

ABSORPTION AND EMISSIONS; ELECTRONIC TRANSITION; FRANCK-CONDON PRINCIPLE; INHOMOGENEOUS BROADENING; POLARIZABLE CONTINUUMS; SOLVENT REORGANIZATION ENERGY; VIBRATIONAL DENSITY OF STATE; VIBRONIC PROGRESSIONS;

DENSITY FUNCTIONAL THEORY;

BETAINE; GAS; SOLVENT; WATER;

CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; GAS; HYDROGEN BOND; QUANTUM THEORY; SPECTROSCOPY; VIBRATION;

BETAINE; COMPUTER SIMULATION; GASES; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; SOLVENTS; SPECTRUM ANALYSIS; VIBRATION; WATER;

EID: 84929351085     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp510838m     Document Type: Article

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