Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1511-1520

  Aidas, Kästutis ^a   Mikkelsen, Kurt V ^a   Mennucci, Benedetta ^b   Kongsted, Jacob ^c  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF PISA   (Italy)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

acetone; fluorescence; PCM; phosphorescence; QM MM

Indexed keywords

ABSORPTION ENERGIES; AQUEOUS SOLUTIONS; COUPLED-CLUSTER SINGLES AND DOUBLES; EMISSION ENERGIES; EXPERIMENTAL DATA; IN-VACUUM; PCM; POLARIZABLE CONTINUUM MODEL; QM/MM; SOLVENT EFFECTS; SOLVENT SHIFT; STOKES SHIFT; THEORETICAL RESULT;

ABSORPTION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; FLUORESCENCE; LIGHT EMISSION; MOLECULAR DYNAMICS; MOLECULAR MODELING; PHOSPHORESCENCE; SOLUTIONS; SOLVENTS;

ACETONE;

EID: 78651293926     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22624     Document Type: Article

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