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Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method
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10.1063/1.4811201
/content/aip/journal/jcp/138/24/10.1063/1.4811201
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811201

Figures

Image of FIG. 1.
FIG. 1.

(a) enol and (b) keto isomers of -hydroxybenzaldehyde (OHBA): carbon (cyan), oxygen (red), and hydrogen (white) atoms.

Image of FIG. 2.
FIG. 2.

Scheme of the RISM-TDDFT computation.

Image of FIG. 3.
FIG. 3.

(a) Solution-phase free energy (solid) and gas-phase potential energy (dashed) curves along the proton-transfer reaction coordinate: π* (red) and ππ* (blue) states. (b) RISM-TD-B3LYP/cc-pVDZ free energy profiles: corrected (solid) and uncorrected (dotted).

Tables

Generic image for table
Table I.

Selected geometric parameters of acetone optimized at the (TD-)B3LYP/cc-pVDZ level. Bond lengths are given in angstroms (Å), angles in degrees (°), and dipole moments in Debye (D).

Generic image for table
Table II.

Vertical transition energies (eV) of acetone in vacuum and aqueous solution.

Generic image for table
Table III.

Selected geometric parameters of OHBA optimized at the RISM-(TD-)B3LYP/cc-pVDZ level. Bond lengths are given in angstroms (Å), angles in degrees (°), and dipole moments in Debye (D). Atom numbering is given in Fig. 1 .

Generic image for table
Table IV.

Vertical transition energies (eV) of OHBA in gas and acetonitrile solvent obtained by (TD-)B3LYP/cc-pVDZ.

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/content/aip/journal/jcp/138/24/10.1063/1.4811201
2013-06-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4811201
10.1063/1.4811201
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