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State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane
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10.1063/1.2977730
/content/aip/journal/jcp/129/11/10.1063/1.2977730
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977730

Figures

Image of FIG. 1.
FIG. 1.

(a) R2PI spectrum, (b) UVHB spectrum, and (c) UVD spectrum of DPM. Prominent peaks are labeled with their frequencies in wavenumbers from the origin

Image of FIG. 2.
FIG. 2.

(a) Unsaturated and (b) saturated LIF spectra of DPM. Prominent peaks are labeled with their assignments and frequencies in wavenumbers from the origin.

Image of FIG. 3.
FIG. 3.

High resolution UV spectra of the origin (lower trace) and the band (upper trace) of DPM.

Image of FIG. 4.
FIG. 4.

SVLF spectra from (a) the origin and (b) the bands of DPM. Prominent peaks are labeled by their frequencies from the origin in wavenumbers. Scattered light at the excitation wavelength was subtracted out.

Image of FIG. 5.
FIG. 5.

SVLF from (a) the origin, [(b)–(d)] the symmetric torsion progression, and (e) the band in DPM. Prominent peaks are labeled by their assignment. The stick spectra correspond to FC simulations using [(a)–(d)] and (e) . Scattered light at the excitation wavelength was subtracted out.

Image of FIG. 6.
FIG. 6.

Cold (a) and warm (b) LIF spectra of the DPM origin region. The cold bands have been labeled in (a), while the prominent hot bands have been labeled in (b).

Image of FIG. 7.
FIG. 7.

(a) SVLF spectrum, (b) SVLF spectrum, and (c) SVLF spectrum of DPM. FC predictions are shown in red as sticks beneath the experimental traces. The resonance peaks of (b) and (c) contain no information because scattered light from the experiment saturated the CCD detector and have been set to zero. The predicted stick intensity of the resonance peak in (b) has been divided by 16.

Image of FIG. 8.
FIG. 8.

SVLF spectra of (a) the cold band, (b) the “saturated” band, (c) the “saturated” band, and (d) the hot band of DPM-. The unusual structure near the resonance frequency in (b)–(d) is due to saturation of the CCD by scattered light.

Image of FIG. 9.
FIG. 9.

Close view of the clump emission in the SVLF of the origin ( band) in DPM. This spectrum was taken with higher laser power and slightly better resolution than the spectrum in Figs. 4 and 8 in order to better resolve the closely spaced set of transitions. Prominent peaks are labeled with their frequency from the excitation wavelength in wavenumbers and with their corresponding assignments of the ground-state levels involved.

Image of FIG. 10.
FIG. 10.

Experimentally determined or extrapolated values for the energy levels of the and states of DPM-. The and symmetry levels have been separated for convenience. Each energy level is designated with a set of quantum numbers and a position (in wavenumbers) as shown in bottom right corner. The dotted lines indicate levels that are coupled.

Image of FIG. 11.
FIG. 11.

Calculated relaxed potential energy curves of DPM at symmetry using TDDFT/B3LYP/. The lower curve (circles) is the ground-state potential. The excited state of symmetry, which is the state at the minimum-energy geometry of the ground state, is the upper solid curve (triangles). The upper dashed curve (squares) is the excited state of symmetry or the state at the geometry of the ground state. The markers represent the calculated points.

Tables

Generic image for table
Table I.

Major peaks in the DPM origin dispersed fluorescence spectrum.

Generic image for table
Table II.

Experimental frequencies of the lowest vibrational frequencies in , , and for both isotopomers of DPM.

Generic image for table
Table III.

Quantum number changes and contributions to the magnitude of the mixing coefficient between the origin and the indicated vibronic levels of DPM-.

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/content/aip/journal/jcp/129/11/10.1063/1.2977730
2008-09-16
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977730
10.1063/1.2977730
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