Clear polar and azimuth angle dependencies were found in rotational and vibrational energies of product CO2 in CO oxidation on Pd surfaces. On Pd(110)-(1x1), with increases in polar angle, both energies decreased in the [001] direction but remained constant in [110]. On the Pd(110) with missing rows, both energies increased in [001] but decreased in [110], indicating that the transition state c...

This paper addresses the problem of the separation of rotational and internal motion. It introduces the concept of average angular velocity as the moment of inertia weighted average of particle angular velocities. It extends and elucidates the concept of Jellinek and Li (1989) of separation of the energy of overall rotation in an arbitrary (non-linear) N -particle system. It generalizes the so ...

Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW) spectrometers have changed the scope of rotational spectroscopy. The broad frequency and large dynamic range make possible structural determinations in molecular systems of increasingly larger size from measurements of heavy atom (C, N, O) isotopes recorded in natural abundance in the same spectrum as that of the parent ...

A full dimensional quasiclassical trajectory study of the OH+SO reaction is presented with the aim of investigating the role of the reactants rotational energy in the reactivity. Different energetic combinations with one and both reactants rotationally excited are studied. A passive method is used to correct zero-point-energy leakage in the classical calculations. The reactive cross sections, f...

We report quantum dynamics calculations of rotational and vibrational energy transfer in collisions between two para-H(2) molecules over collision energies spanning from the ultracold limit to thermal energies. Results obtained using a recent full-dimensional H(2)-H(2) potential energy surface (PES) developed by Hinde [J. Chem. Phys. 128, 154308 (2008)] are compared with those derived from the ...