We report a combined experimental and theoretical study of the intermolecular vibrations and van der Waals isomerism of the 2,3-dimethylnaphthalene⋅He van der Waals complex. Two-color resonant two-photon ionization spectra of the S0→S1 electronic transition of 2,3-dimethylnaphthalene⋅He... mehr

Mass- and isomer-selected S1←S0 resonant two-photon ionization and S1→S0 fluorescence spectra were obtained for the supersonically cooled 7-hydroxyquinoline⋅(NH3)n clusters with n=2–16. For n=2 and 3, the absorption and emission spectra exhibit discrete and narrow bands, characteristic of... mehr

The structures, binding energies, and vibrational frequencies of fully optimized water clusters (H2O)n, n=1– 4, were computed with ab initio molecular orbital theory at the SCF level using different basis sets. The SCF procedure allows satisfactory predictions for these properties compared with... mehr

Excited-state proton transfer from 1-naphthol to water was studied as a function of solvent system size, from supersonically cooled neutral clusters, 1-naphthol⋅(H2O)n, n=1–50, to bulk ice and water. Occurrence or nonoccurrence of proton transfer was detected and studied using... mehr

Molecular dynamics simulations were performed for van der Waals clusters naphthalene⋅Arn, n=1 to 4. For all isomers and conformers of these clusters, dynamical quantities such as velocity autocorrelation functions, vibrational power spectra, and semiclassical electronic absorption spectra were... mehr

The intermolecular potential energy surface and the torsional-puckering (TP) motion of the cyclic homodromic water pentamer were theoretically investigated at the level of second-order Møller–Plesset perturbation theory using double- and triple-zeta correlation-consistent basis sets including... mehr

The supersonically cooled hydrogen-bonded phenol⋅oxirane complex was studied using mass- and isomer-selective laser spectroscopic techniques. The S1←S0 vibronic spectrum was measured by mass-selective two-color resonant two-photon ionization. UV/UV-hole-burning experiments prove that the... mehr