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.
structure minima on the surface.
(first row) and (second row) minimum-energy geometries.
Manifold of ortho conformers with transition state structures and .
(Udud) and geometries (superimposed) and several other minimum-energy geometries such as hat, meta, and ortho of .
Conical intersection seam geometries of the lowest energy of , .
Interaction energies in kcal/mol. All columns except those denoted by an asterisk contain counterpoise corrected values.
Counterpoise corrected interaction energies in kcal/mol for different stationary points on the surface.
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.
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).
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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