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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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10.1063/1.2437197
/content/aip/journal/jcp/126/8/10.1063/1.2437197
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2437197

Figures

Image of FIG. 1.
FIG. 1.

Schematic drawing of anthracene (a), of the anti-conformer of C153 (b), and of coumarin (c). Carbon and hydrogen atoms are depicted in green and in yellow, respectively, fluorine in violet, and nitrogen in blue.

Image of FIG. 2.
FIG. 2.

Log plot of the number of vibrational states of the anti-C153 excited electronic state in gas phase, obtained by a direct count, together with its extrapolation at higher frequency obtained by a power-law fit.

Image of FIG. 3.
FIG. 3.

Absorption spectrum of anthracene in gas phase at , and its convergence with respect to (, , and from lower to upper curve, respectively). The spectra have been convoluted with a Gaussian with .

Image of FIG. 4.
FIG. 4.

Upper panel: decomposition of the absorption spectrum of the anti-isomer of C153 in gas phase, in the contributions of the different classes (increasing the maximum peak of the contribution shifts toward the blue, while its shape becomes progressively flatter). Lower panel: assignments of the main bands , where label the oscillator and its quantum number.

Image of FIG. 5.
FIG. 5.

Absorption spectrum of the anti-isomer of C153 in gas phase at , and its convergence with respect to . Notice that the intensity of the blue wing increases with increasing accuracy, i.e., with increasing (from to from lower to upper curve). The spectra have been convoluted with a Gaussian with .

Image of FIG. 6.
FIG. 6.

Absorption spectrum of C153 computed in gas phase (black dash-dot line), in cyclohexane (red dot line), and in DMSO according to the nonequilibrium (blue line) and equilibrium limits (gray thick line). The spectra have been convoluted with a Gaussian with .

Image of FIG. 7.
FIG. 7.

C153 Franck-Condon factors for the imaginary transition (upper panel) and lower panel.

Image of FIG. 8.
FIG. 8.

Phosphorescence spectra of coumarin. (a) results in gas phase (blue line with the peaks redshifted) and ethanol (black line) and results in ethanol (red dot line, for this case the stick spectrum is also plotted) convoluted with a Gaussian with . (b) Comparison of the spectrum in ethanol (red dash line) with the experimental spectrum (black solid line) in the same solvent at ; the computed spectrum has been blue shifted by .

Tables

Generic image for table
Table I.

Details of the computation of the anthracene spectrum at . and transitions have been computed allowing a maximum quantum number (1254 integrals) and (308 880 integrals), respectively. For the transitions to be computed have been selected so that their total number is . Numbers in parentheses report the number of oscillators actually excited after the selection, for each class of integrals .

Generic image for table
Table II.

Details of the computation of the spectrum of C153 at . and transitions have been computed allowing a maximum quantum number (2958 integrals) and (741 744 integrals), respectively. For the transitions to be computed have been selected so that their total number is . Numbers in parentheses report the number of oscillators actually excited after the selection, for each class of integrals .

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/content/aip/journal/jcp/126/8/10.1063/1.2437197
2007-02-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2437197
10.1063/1.2437197
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