We present a 5–37 μm infrared spectrum obtained with the Spitzer Space Telescope toward the southeastern lobe of the young protostellar outflow HH211. The spectrum shows an extraordinary sequence of OH emission lines arising in highly excited rotational levels up to an energy E/ k ≈ 28200K above the ground level. This is, to our knowledge, by far the highest rotational excitation of OH observed...

The state-to-state vibrational predissociation dynamics of the hydrogen-bonded HCl-H(2)O dimer were studied following excitation of the HCl stretch of the dimer. Velocity-map imaging and resonance-enhanced multiphoton ionization (REMPI) were used to determine pair-correlated product energy distributions. Following vibrational excitation of the HCl stretch of the dimer, HCl fragments were detect...

Quasi-classical trajectory studies have been performed for the collision of internally excited methane with water using an accurate methane-water potential based on a full-dimensional, permutationally invariant analytical representation of energies calculated at a high level of theory. The results suggest that most energy transfer takes place at impact parameters smaller than about 8 Bohr; coll...

The present symposium brings together research in a number of fields: the quantum-chemical calculation of molecular potential-energy surfaces, rotational-vibrational spectroscopy, methods of calculating rotational-vibrational energy levels, unimolecular reactions and intramolecular dynamics. Several aspects of the work are discussed, including some recent developments on rates and products' qua...

The work presented in this thesis concerns the production of high-temperature spectroscopic line lists for the SO2 and SO3 molecules, for the purposes of astrophysical, terrestrial and industrial applications. Both line lists are computed using ab initio computational methods to calculate rovibrational energy levels and dipole moment transition intensities. The hot SO2 line list is computed usi...

Crossed-beam and beam-gas experiments on the reaction Ba HI→BaI H have been performed, in which the most probable collision energy ranges from 3 to 17 kcal/mol. The results, combined with previous experimental studies on this reaction system, show a remarkable collision energy dependence. Between low and high collision energies, a transition occurs in the intensity, width, and peak location of ...

Total rotational energy transfer rates have been measured at 1330 K for specific rotational levels in the OH A2X +, v' = 0 state in collisions with H20. Rotational levels ranging from N' = 0 to 15 were studied. Measurements were performed in the post-flame region of a stoichiometric H2/O2/He flame operating at 25 mbar. Quenching rates following excitation of individual upper rotational states w...

In the present paper, the roto-torsional energy levels of hydrogen peroxide are determined from ab initio calculations performed at the MP4(SDQ)/AUG-cc-pVTZ//MP4(SDQ)/cc-pVTZ+ ++ level. The rotational levels corresponding to the torsional states n = 0 and 1 are determined variationally up to J = 20. The flexible model used considers the roto-vibrational interactions. Symmetry conditions are inc...

Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of CaH, and a radial correction function for the CaD isotopologue. The potential energy function...

Previous experimental and theoretical studies of the radical dissociation channel of T(1) acetaldehyde show conflicting behavior in the HCO and CH(3) product distributions. To resolve these conflicts, a full-dimensional potential-energy surface for the dissociation of CH(3)CHO into HCO and CH(3) fragments over the barrier on the T(1) surface is developed based on RO-CCSD(T)/cc-pVTZ(DZ) ab initi...