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Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
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10.1063/1.2173258
/content/aip/journal/jcp/124/9/10.1063/1.2173258
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/9/10.1063/1.2173258

Figures

Image of FIG. 1.
FIG. 1.

Graphical representation of the change in the NBO charges and the dipole moment of the PNA excited state not allowing (left) or allowing for solvent (center) and solute geometry (right) relaxation. Charges are in a.u. and dipole moments in Debye.

Image of FIG. 2.
FIG. 2.

Graphical representation of the HOMO, LUMO, and for DMABN at the ground state geometry.

Tables

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Generic image for table
Table I.

TDDFT and experimental ICT excitation energies (eV) of pNA in gas phase and in solution. For solvated systems we also report calculated and observed gas-to-solution shifts. The experimental energies correspond to absorption spectral maxima.

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Table II.

Main geometrical parameters for the GS state in gas and in the two solvents.

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Table III.

TDDFT optimized geometrical parameters for the ICT state in gas phase and in the two solvents. The values in parentheses refer to the calculations including diffuse basis functions on the heavy atoms.

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Table IV.

TDDFT and experimental ground state and a Franck-Condon ICT dipole moments (in Debye) of pNA in gas phase and in solution. Values in parentheses refer to the previous CASSCF calculations (Ref. 37 ).

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Table V.

Excitation energies (in eV), oscillator strengths , and NBO charges of DMABN in gas phase and in solution for the two lowest excited states. For all excitations we also report the major orbital changes contributing to the transition. For cyclohexane and for nonequilibrium acetonitrile the solvent shifts on the excitation energies are reported.

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Table VI.

Main geometrical parameters for the planar and twisted excited states in gas and in the two solvents. The values in parentheses are the percentage change with respect to the gas-phase parameters.

Generic image for table
Table VII.

Energies (in a.u.) and dipole moments (in Debye) of the optimized planar and twisted states in gas phase and in solution. Values in parentheses are the energy differences (in eV) with respect to the ground state in each phase.

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/content/aip/journal/jcp/124/9/10.1063/1.2173258
2006-03-03
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/9/10.1063/1.2173258
10.1063/1.2173258
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