Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Journal of Chemical Physics

Volumn 126, Issue 18, 2007, Pages

  Santoro, Fabrizio ^a   Lami, Alessandro ^a   Improta, Roberto ^b,c   Barone, Vincenzo ^b  

^a AREA DELLA RICERCA   (Italy)

^b INSTM   (Italy)

^c CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; COMPUTATION THEORY; CYCLOHEXANE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; SPECTRUM ANALYZERS;

DUSCHINSKY ROTATION; GAS PHASE; OPTICAL SPECTRA; PHOSPHORESCENCE SPECTRUM; THERMAL EXCITATION;

VIBRATION ANALYSIS;

COUMARIN C153; COUMARIN DERIVATIVE; FUSED HETEROCYCLIC RINGS; STILBENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; GAS; METHODOLOGY; PHASE TRANSITION; SOLUTION AND SOLUBILITY; SPECTROSCOPY; TEMPERATURE; VIBRATION;

COMPUTER SIMULATION; COUMARINS; GASES; HETEROCYCLIC COMPOUNDS WITH 4 OR MORE RINGS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHASE TRANSITION; SOLUTIONS; SPECTRUM ANALYSIS; STILBENES; TEMPERATURE; VIBRATION;

EID: 34248394318     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2721539     Document Type: Article

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