The harpooning mechanism has long been proposed for elementary reaction dynamics involving metals. It is characterized by an initial electron transfer (ET) process from the metal to the oxidant molecule. For the titled reaction Al + O2, the ET distance can be predicted to be 2.6 Å by simply calculating the energy difference between the ionization energy of the Al atom and the electron affinity ...

Accurate, experimental rotational-vibrational energy levels determined via the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm and published recently for the symmetric-top (14)NH3 molecule in J. Quant. Spectrosc. Radiat. Transfer, 2015, 116, 117-130 are analyzed to unravel the promoting and inhibiting effects of vibrations and rotations on the tunneling splittings of the...

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 ...

Calculations are reported on the rotation-vibration energy levels of ammonia with associated transition intensities. A potential energy surface obtained from coupled cluster CCSD(T) calculations and subsequent fitting against experimental data is further refined by a slight adjustment of the equilibrium geometry, which leads to a significant improvement in the rotational energy level structure....

The rotational spectrum of trans-cinnamaldehyde ((E)-3-phenyl-2-propenal, C9H8O) was recorded by chirped-pulse Fourier transform microwave spectroscopy in the frequency range of 2-8.5 GHz. The odourant molecule is the essential component of cinnamon oil and causes the characteristic smell. The rotational signatures of two conformers were observed: s-trans-trans- and s-cis-trans-cinnamaldehyde. ...

Here we provide FORTRAN source code to facilitate the calculation of the ‘‘Noya–Vega–McBride’’ (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of PT and A, B and C , where P is the number of beads, T is the temperature, and A, B and C are the rotational constants for the system in question. The resulting NVM pr...

A molecular approach to the powering of multi-component nano-devices capable of autonomous translational and rotational motion through the conversion of chemical to kinetic energy is reported.