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Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
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10.1063/1.2183309
/content/aip/journal/jcp/124/12/10.1063/1.2183309
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2183309

Figures

Image of FIG. 1.
FIG. 1.

Graphical representation of the TDDFT results obtained using either the linear response (LR) or the corrected linear response (cLR) approach for the absorption energies of MCP and ACRO in gas phase, in dioxane, and in acetonitrile. Values are in eV.

Image of FIG. 2.
FIG. 2.

TDSS functions for MCP calculated at the TDDFT level using the Debye (black) and the fit (red) models for .

Image of FIG. 3.
FIG. 3.

TDSS functions for MCP and for the two transitions of ACRO calculated at the TDDFT level using the Debye model for .

Image of FIG. 4.
FIG. 4.

Time dependent evolution of the excited state free energy (in eV) of MCP calculated at the TDDFT level using the Debye (dotted) and the fit models for . For the latter, we also report the transition energies towards the vertical ground state at the various times. All the energies are referred to the ground state equilibrium free energy.

Image of FIG. 5.
FIG. 5.

Time dependent evolution of the excited state free energy (in eV) of ACRO calculated at the TDDFT level using the Debye model for . The arrows indicate transition energies towards the vertical ground state at various times. All the energies are referred to the ground state equilibrium free energy.

Image of FIG. 6.
FIG. 6.

Time dependent evolution of the excited state free energy (in eV) of ACRO calculated at the TDDFT level using the Debye model for . The arrows indicate transition energies towards the vertical ground state at various times. All the energies are referred to the ground state equilibrium free energy of the corresponding molecule.

Image of FIG. 7.
FIG. 7.

Graphical representation of the six steps of the cyclic relaxation of MCP. The full arrows indicate the vertical transitions from the equilibrated ground state to the nonequilibrium excited state (excitation) and from the equilibrated excited state to the nonequilibrium ground state (emission). The dotted arrows indicate the energy changes due to the solute geometry relaxation.

Image of FIG. 8.
FIG. 8.

Structure of MCP with an indication of the numeration used to distinguish the carbon atoms.

Image of FIG. 9.
FIG. 9.

Graphical representation of the time dependent evolution of the Mulliken atomic charges (in a.u.) on the carbons of MCP for the excited (left) and the ground (right) states. All the values are referred to the nonequilibrium values, i.e., the values calculated in the vertical excited and ground states, respectively.

Tables

Generic image for table
Table I.

Absorption energies (eV) at HF/CIS level obtained using linear response (LR), state specific (SS), and correlated linear response (cLR) approaches. SS data are taken from Ref. 13.

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/content/aip/journal/jcp/124/12/10.1063/1.2183309
2006-03-31
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2183309
10.1063/1.2183309
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