Symmetry constraints are built into a semiclassical propagation scheme. It is then applied to treat H!Ne2 collisions at 30 K, where quantum selection rules restrict the final rotational states of symmetric Ne2 molecules to the even manifold. The cross sections for state-to-state transitions are calculated for symmetric and nonsymmetric isotopic compositions of Ne2 . All bound and long-lived qua...

A one-pot three-component route for the synthesis of S-trifluoromethyl dithiocarbamates by the reaction of secondary amines, carbon disulfide and Togni's reagent is described. The reactions proceed in moderate to good yields. A similar reaction using a primary aliphatic amine afforded the corresponding isothiocyanate in high yield. A variable temperature NMR study revealed a rotational barrier ...

Dielectric-barrier-discharge (DBD) plasma actuators are all-electric devices with no moving parts. They are made of a simple construction, consisting only of a pair of electrodes sandwiching a dielectric sheet. When AC voltage is applied, air surrounding the upper electrode is ionized, which is attracted towards the charged dielectric surface to form a wall jet. Control of flow over land and ai...

Infrared spectra of the mass selected ionic complexes H2–HCO 1 and D2–DCO 1 have been recorded in the vicinity of their n1 vibrations ~H2 /D2 stretch! by means of photofragmentation spectroscopy. The anomalous rotational constants obtained by fitting the observed line positions to a semirigid Watson A-type Hamiltonian reflect the appreciable zero-point excursions of the H2 /D2 molecule. Barrier...

The photodissociation dynamics of formic acid (HCOOH) at 206 nm have been investigated from rotationally resolved laser induced fluorescence spectra of OH (Π) fragments produced exclusively in the ground state. From the spectra, the rotational energy of the fragments was measured to be 820 ± 50 cm−1. The translational energy released in the products, which is 87% of the total available energy o...

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical calculations using a potential energy surface derived from ab initio calculations for the system H2/Pd(100) we show that these features of the potential ...

Rotational reorientation times were obtained for trans-stilbene in the series of n-alkanes over a wide temperature range by using picosecond anisotropic absorption measurements and fluorescence depolarization measurements. The data show that the coupling of solute and solvent decreases as the size of the solvent increases. However, in a given solvent the reorientation depends linearly on a / T ...

The major factor determining the accuracy of ro-vibrational spectra of the water molecule is the accuracy of the Ž . underlying potential energy surface PES . We discuss improving the ab initio PES by introducing a correction to represent, accurately, the change in potential from equilibrium to linear geometries. We show the improvements which this has on calculated vibrational band origins and...