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Phenol- revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory
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10.1063/1.2794037
/content/aip/journal/jcp/127/17/10.1063/1.2794037
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2794037

Figures

Image of FIG. 1.
FIG. 1.

Mass specific absorption spectra of the , , clusters in the vicinity of the electronic origin of Ph, obtained with two-color resonant two photon ionization spectroscopy in a molecular beam experiment. For details see Refs. 7 and 9.

Image of FIG. 2.
FIG. 2.

structure minima on the surface.

Image of FIG. 3.
FIG. 3.

(first row) and (second row) minimum-energy geometries.

Image of FIG. 4.
FIG. 4.

Manifold of ortho conformers with transition state structures and .

Image of FIG. 5.
FIG. 5.

(Udud) and geometries (superimposed) and several other minimum-energy geometries such as hat, meta, and ortho of .

Image of FIG. 6.
FIG. 6.

Conical intersection seam geometries of the lowest energy of , .

Tables

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Table I.

Interaction energies in kcal/mol. All columns except those denoted by an asterisk contain counterpoise corrected values.

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Table II.

Counterpoise corrected interaction energies in kcal/mol for different stationary points on the surface.

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Table III.

CC2 oscillator strengths (length gauge) and ratios of the components perpendicular to the plane of the phenyl ring of , , for the excitations of the individual clusters.

Generic image for table
Table IV.

Adiabatic excitation energies in calculated with DF-CC2, CASPT2, and DF-LCC2. 0-0 excitation energies are also given (in parentheses). All energies are counterpoise corrected, except those of DF-LCC2. Harmonic zero-point energy corrections were calculated within the aug-cc-pVDZ basis set. Experimental values (Ref. 6) are given in the right column, together with the difference to the DF-CC2 0-0 excitation energies within aug-cc-pVTZ basis set (in parentheses).

Generic image for table
Table V.

Distances (in Å) for some key parameters of the stationary point geometries of the clusters with . All geometries were optimized with the CC2 (response) method and the aug-cc-pVDZ AO basis set.

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/content/aip/journal/jcp/127/17/10.1063/1.2794037
2007-11-02
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phenol-water1⩽n⩽3 revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2794037
10.1063/1.2794037
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