A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals

Chemical Physics Letters

Volumn 514, Issue 4-6, 2011, Pages 251-256

  Oliveira, Leonardo B A ^a   Fonseca, Tertius L ^a   Coutinho, Kaline ^b   Canuto, Sylvio ^b  

^a FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BETAINE DYE; BOLTZMANN DISTRIBUTION; FUNCTIONALS; GEOMETRY RELAXATION; INTRA-MOLECULAR CHARGE TRANSFER; MONTE CARLO SIMULATION; SOLVATOCHROMIC SHIFTS; SPECTRAL SHIFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TWIST ANGLES;

BOLTZMANN EQUATION; CHARGE TRANSFER; COMPUTER SIMULATION; MONTE CARLO METHODS; PHENOLS;

DENSITY FUNCTIONAL THEORY;

EID: 80053263555     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.08.056     Document Type: Article

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