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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
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10.1063/1.2222364
/content/aip/journal/jcp/125/5/10.1063/1.2222364
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2222364

Figures

Image of FIG. 1.
FIG. 1.

Schematic drawing of the two conformers of C153.

Image of FIG. 2.
FIG. 2.

Schematic drawing of the HOMO (upper) and the LUMO (lower) of C153.

Tables

Generic image for table
Table I.

Vertical excitation energy (in eV) of the transition of coumarin C153 calculated, according to different solvation models, by calculations on geometries optimized in the condensed phase. Experimental absorption maxima (in eV): 3.22 (cyclohexane), 2.94 (DMSO), and 3.37 (gas phase) (Ref. 35).

Generic image for table
Table II.

Vertical excitation energy (in eV) 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 debye) in italics.

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/content/aip/journal/jcp/125/5/10.1063/1.2222364
2006-08-02
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/5/10.1063/1.2222364
10.1063/1.2222364
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