A new quartic force field for the SO2 C̃ B2 state has been derived, based on high resolution data from SO2 and S O2. Included are eight b2 symmetry vibrational levels of S O2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-pertur...

Vibrational energy relaxation of HOD in deuterated water is investigated performing classical nonequilibrium molecular dynamics simulations. A flexible SPC/E model is employed to describe the intermolecular interactions and the intramolecular potential of the D(2)O solvent. A more accurate intramolecular potential is used for HOD. Our results for the OH stretch, OD stretch, and HOD bend vibrati...

We present vibrational configuration interaction calculations employing the Watson Hamiltonian and a multimode expansion. Results for the lowest 36 eigenvalues of the zero total angular momentum rovibrational spectrum of methane agree with the accurate benchmarks of Wang and Carrington to within a mean unsigned deviation of 0.68, 0.033, and 0.014 cm(-1) for 4-mode, 5-mode, and 6-mode representa...

Quasi-classical trajectory calculations based on a full-dimensional analytical potential energy surface have been performed at different collision energies to analyze the role of symmetric (ν1 = 1) and antisymmetric (ν3 = 1) stretch modes of methane in reactivity and dynamics of the O((3)P) + CH4 (νi = 0, 1; i = 1, 3) gas-phase reactions. Both CH stretch modes increase reactivity with respect t...

Using three-dimensional infrared (3D-IR) spectroscopy, we investigate the vibrational dynamics of isotope-diluted ice Ih. By probing the OD stretch mode of HOD in H2O, we observe an extremely rapid decay (≈200 fs) of the population from the second vibrational excited state. Quantum simulations based on a two-dimensional Lippincott-Schroeder potential agree nearly quantitatively with the experim...

We propose a scheme to generate a superposition with arbitrary coefficients on a line in phase space for the center-of-mass vibrational mode of N ions by means of isolating all other spectator vibrational modes from the center-of-mass mode. It can be viewed as the generation of previous methods for preparing motional states of one ion. For large number of ions we need only one cyclic operation ...

High resolution photoelectron spectroscopy of Au4 (-) is reported using a new photoelectron imaging apparatus. A broad vibrational progression is resolved for the detachment transition from the ground electronic state of the Y-shaped Au4 (-) to that of the Y-shaped Au4 neutral (C2v, (1)A1) in the ν2 vibrational mode with a harmonic frequency of 171(7) cm(-1) and an anharmonicity of ∼0.5 cm(-1)....

The relaxation mechanisms of local vibrational modes in solids are of central importance in understanding how such modes decay into phonons, the diffusion of impurities, and the loss of hydrogen passivation in technologically important materials. Interstitial oxygen in silicon is a model system for studying the relaxation of local vibrational modes into extended vibrational modes by measuring t...

Hot carriers at metal surfaces can drive nonthermal reactions of adsorbates. Characterizing nonequilibrium statistics among various degrees of freedom in an ultrafast time scale is crucial to understand and develop hot carrier-driven chemistry. Here we demonstrate multidimensional vibrational dynamics of carbon monoxide (CO) on Cu(100) along hot-carrier induced desorption studied by using time-...

Inelastic neutron scattering measurements on several Tl filled skutterudites (Tl0.5Co3.5Fe0.5Sb12, Tl0.8Co3FeSb12, and Tl0.8Co4Sb11Sn) all show a sharp peak in the vibrational density of states at 57+/-2 K, which is absent in the unfilled skutterudite CoSb3. Heat capacity measurements on Tl0.8Co4Sb11Sn as compared to CoSb3 are consistent with the presence of a localized vibrational mode associa...