DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

International Journal of Quantum Chemistry

Volumn 107, Issue 3, 2007, Pages 574-585

  Preat, Julien ^a   Loos, Pierre François ^b   Assfeld, Xavier ^b   Jacquemin, Denis ^a   Perpète, Eric A ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b NANCY UNIVERSITÉ   (France)

Author keywords

Coumarin; Density functional theory; Electronic spectra; IR spectra; NCM; PCM; SCRF; Solvent effects

Indexed keywords

COMPUTER SIMULATION; CONTINUUM MECHANICS; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; ULTRAVIOLET SPECTROSCOPY;

COUMARIN; ELECTRONIC SPECTRA; NANCY CONTINUUM MODEL (NCM); POLARIZED CONTINUUM MODEL (PCM); SCRF; SOLVENT EFFECTS;

MOLECULAR SPECTROSCOPY;

EID: 33846321882     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21182     Document Type: Article

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