Rotational effects in the dissociative adsorption of H2 on the Pt211 stepped surface have been studied using classical trajectory calculations on a six-dimensional, density-functional theory potential-energy surface. Reaction of rotating molecules via an indirect trapping mechanism exhibits an unexpected nonmonotonic dependence on the initial rotational quantum number J. Indirect reaction is fi...

Context. The thermal structure of Titan’s thermosphere is determined by the balance between several heating and cooling processes. These processes must be accurately modeled to correctly interpret the available measurements and enhance our understanding of the formation and evolution of this atmosphere. One of the most important thermospheric cooling process for Titan is emission in the HCN rot...

The rotational spectrum of 1-benzofuran has been investigated by three different rotational spectroscopy techniques: (i) millimeterwave absorption free jet spectroscopy, useful for a fast assignment of the spectrum; (ii) molecular beam Fourier transform microwave spectroscopy, sensitive to detect less abundant isotopic species in natural abundance; (iii) waveguide conventional microwave spectro...

We present cross sections for rotational, vibrational, and fine-structure transitions in He–CaH(S) collisions at cold and ultracold temperatures calculated using the ab initio potential energy surface reported in the preceding paper. Rotational quenching is fast, vibrational quenching is slow. The spin-rotational interaction, although small and having no influence at temperatures above 10 K, ch...

Band mixing calculations in rapidly rotating well-deformed nuclei are presented, investigating the properties of energy levels and rotational transitions as a function of excitation energy. Substantial fragmentation of E2 transitions is found for Ex > ∼ 800 keV above yrast, which represents the onset of rotational damping. Above Ex ≈ 2 MeV, energy levels and E2 strengths display fluctuations ty...

This paper presents a rotary power scavenging unit comprised of two systems of flexible beams connected by two masses which are joined by means of a spring, considering a PZT (QP16N, Midé Corporation) piezoelectric sheet mounted on one of the beams. The energy harvesting (EH) system is mounted rigidly on a rotating hub. The gravitational force on the masses causes sustained oscillatory motion i...

We have analyzed the influence of the rotational excitation on the H + D2(v = 0, j) reaction through quantum mechanical (QM) and quasiclassical trajectories (QCT) calculations at a wide range of total energies. The agreement between both types of calculations is excellent. We have found that the rotational excitation largely increases the reactivity at large values of the total energy. Such an ...

The collison of N2 molecules in which only rotation of molecules is regarded as internal degree of freedom is simulated and the energy transfer between translational and rotational energy is investigated numerically at low temperature. The results are visualized and it is shown that energy transfer changes by the direction and orientation of rotational vector and the impact parameter and it is ...

The equilibrium molecular structures of the two lowest-energy conformers of glycine, Gly-Ip and Gly-IIn, have been characterized by high-level ab initio electronic structure computations, including all-electron cc-pVTZ CCSD(T) geometry optimizations and 6-31G* MP2 quartic force fields, the latter to account for anharmonic zero-point vibrational effects to isotopologic rotational constants. Base...