Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1- methylpyridinium [DAMS+]

Journal of Physical Chemistry C

Volumn 112, Issue 4, 2008, Pages 1213-1226

  Nunzi, Francesca ^a   Fantacci, Simona ^a   De Angelis, Filippo ^a   Sgamellotti, Antonio ^a   Cariati, Elena ^b   Ugo, Renato ^b   Macchi, Piero ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; AGGLOMERATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; NONLINEAR OPTICS; OPTICAL PROPERTIES;

ORGANIC CHROMOPHORES; TRIMERIC AGGREGATES;

CHROMOPHORES;

EID: 39349115272     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp073748d     Document Type: Article

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87. Characterization of the nature of the TDDFT transitions in terms of single orbital excitations is usually possible, provided one has access to the eigenvectors. The latter are made up of two component vectors, X and Y, related to single-particle excitations and de-excitations, respectively. In G03, however, the program only provides the (dominant) components of the sum vector X + Y, and it is thus impossible in principle to separate the interfering excitation and de-excitation components. To the extent, however, that we may reasonably assume that the de-excitation vector Y is small compared to X (it would be exactly zero in the Tamm - Dancoff or single excitation CI approximation), we may take the square of the X + Y vector components as a qualitative measure of the weight pertaining to the corresponding single excitations. For closed-shell molecules, the G03 TDDFT vectors are actually normalized to 1/2 (with the normalization condition = 1/2), so we take the double of the squared coefficients. The results thus obtained for our calculations are those displayed in Table 3.