Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study

Journal of Chemical Physics

Volumn 128, Issue 22, 2008, Pages

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

^a AREA DELLA RICERCA   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; CALCULATIONS; COMPUTATIONAL METHODS; DIPOLE MOMENT; MOLECULAR STRUCTURE; MOLECULES; NUMERICAL METHODS; PHOTOACOUSTIC EFFECT;

COMPUTATIONAL BURDEN; FINITE TEMPERATURES; FRANCK-CONDON; GENERAL (CO); HERZBERG TELLER EFFECT; LARGE MOLECULES; LINEAR DEPENDENCES; NUCLEAR COORDINATES; OPTICAL SPECTRUM; SIZABLE MOLECULES; SPECTRA (CO); TRANSITION-DIPOLE MOMENTS; VIBRATIONAL STATES; VIBRATIONALLY RESOLVED;

METHOD OF MOMENTS;

PORPHYRIN;

ABSORPTION; ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; OPTICS; SPECTROFLUOROMETRY; TEMPERATURE; VIBRATION;

ABSORPTION; ALGORITHMS; COMPUTER SIMULATION; OPTICS; PORPHYRINS; SPECTROMETRY, FLUORESCENCE; TEMPERATURE; VIBRATION;

EID: 45449093077     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2929846     Document Type: Article

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