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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
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10.1063/1.2721539
/content/aip/journal/jcp/126/18/10.1063/1.2721539
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/18/10.1063/1.2721539
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

An example of the procedure to define the “mother” states. On the left we report the initial states of a hypothetical molecule with a Boltzmann population higher than a given threshold. On the right we report how they are grouped into the “mother states.” Note that a full grouping would have lead to the unique mother state ∣3, 2, 1, 0, 0,…⟩, with the implicit inclusion of six initial states (e.g., ∣3, 1, 0, 0, 0,…⟩) with a negligible Boltzmann population). Only one negligible state ∣2, 2, 0, 0, 0, …⟩) is included according to our strategy.

Image of FIG. 2.
FIG. 2.

Schematic drawing of the anti conformer of C153 (a), of porphyrazine (b), and of the trans-isomer of stilbene (c).

Image of FIG. 3.
FIG. 3.

Absorption spectrum of the anti isomer of C153 in cyclohexane convoluted with a Gaussian with . Panel a: convergence with , panel b: stick and convoluted spectra at , and panel c: stick and convoluted spectra at .

Image of FIG. 4.
FIG. 4.

Computed phosphorescence spectrum of porphyrazine in gas phase at (short-dashed line) and with two different thresholds of the Boltzmann population for the inclusion of the initial states (0.4 and 0.3, respectively, dash-dotted and solid lines). The spectra have been convoluted with a Gaussian with .

Image of FIG. 5.
FIG. 5.

(a) Absorption spectrum of trans-stilbene computed in cyclohexane at (solid line), 77 (dotted line), and (dot-dashed line), convoluted with a Gaussian with and normalized so that the maximum of their second band is equal. (b) Comparison of the computed spectrum (blueshifted by ) with the experimental spectrum in 3-methylpentane at 35. (c) Comparison of the computed spectrum (blue-shifted by ) with the experimental spectrum in cyclohexane at 34.

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/content/aip/journal/jcp/126/18/10.1063/1.2721539
2007-05-09
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/18/10.1063/1.2721539
10.1063/1.2721539
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