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...

In this work, we examine the effects of methane, on normal modes water. We find methane has a weaker influence water modes. estimate vibrational density states and infrared spectral density. decompose these based different characters. observe general decrease in intensity throughout stretch region methane-water system compared to bulk data. This lower reflects reduction number average molecules...

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...