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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
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10.1063/1.2757168
/content/aip/journal/jcp/127/7/10.1063/1.2757168
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2757168

Figures

Image of FIG. 1.
FIG. 1.

Relative energy (in kilojoules) of the lowest energy transition as a function of the CO bond length in formaldehyde. The energy of each curve has been scaled with respect to its minimum.

Image of FIG. 2.
FIG. 2.

Relative energy (in kilojoules) of the lowest energy transition as a function of the CO bond length in formaldehyde. The energy of each curve has been scaled with respect to its minimum.

Image of FIG. 3.
FIG. 3.

Relative energy (in kilojoules) of the lowest energy transition as a function of the CC bond length in nitroethene. The energy of each curve has been scaled with respect to its minimum.

Image of FIG. 4.
FIG. 4.

Schematic drawing of the three coumarin derivatives examined in the present study , : Coumarin; , : 3-methylcoumarin; and , : 4-methylcoumarin.

Tables

Generic image for table
Table I.

Vertical emission energy and 0-0 transition energy (in ) of the two lowest energy and transitions of formaldehyde calculated in aqueous solution, according to different solvation models, by calculations on optimized geometries. Oscillator strengths in parentheses and excited state dipole moments (in debyes) in italics. [Emission energy computed in the gas phase: and .]

Generic image for table
Table II.

Vertical emission energy (in ) of the lowest energy electronic transition in three coumarin derivatives according to different solvation models, by calculations on optimized geometries. Oscillator strengths in parentheses. The value including zero point vibrational corrections are given in italics. [Emission energy computed in the gas phase on the gas phase minima: 28 900 (coumarin), 29 500(3-methylcoumarin), and 27 100(4-methylcoumarin). Emission energy computed in the gas phase on the minima optimized in solution: 29 700 (coumarin), 30 100(3-methylcoumarin), and 29 400-methylcoumarin.]

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/content/aip/journal/jcp/127/7/10.1063/1.2757168
2007-08-17
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/7/10.1063/1.2757168
10.1063/1.2757168
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