We have performed quantum mechanical (QM) dynamics calculations within the independent-state approximation with new benchmark triplet A" and A' surfaces [B. Ramachandran et al., J. Chem. Phys. 119, 9590 (2003)] for the rovibronic state-to-state measurements of the reaction O(3P)+HCl(v=2,j=1,6,9)-->OH(v'j')+Cl(2P) [Zhang et al., J. Chem. Phys. 94, 2704 (1991)]. The QM and experimental rotational...

Electrospray ionization and collision induced dissociation on a triple quadrupole mass spectrometer were used to determine the effect of spatial crowding of incremented alkyl groups of two anomeric pairs of peralkylated (methyl to pentyl) disaccharides (maltose/cellobiose and isomaltose/gentiobiose). Protonated molecules were generated which underwent extensive fragmentation under low energy co...

In two previous papers on the infrared emission spectra of gaseous BeH2, BeD2, and MgH2 molecules, we reported rotational analyses of the antisymmetric stretching fundamental band and several hot bands. A customary effective rotational energy level expression, which is a power series in J J+1 with B v , D v , and H v constants, was used for most of the observed vibrational levels. For all the v...

The first direct spectroscopic evidence and characterization of triplet states in a molecular dication is reported. The 'II, ,ZU+ electronic absorption between excited states of N22+ is recorded by ion-laser coaxial beam photofragmentation spectroscopy. Over 300 rotational lines are resolved, and 13 parameters characterizing the upper and lower electronic states are determined. The results are ...

A classical theory is proposed to describe the non-RRKM effects in activated asymmetric top triatomic molecules observed numerically in classical molecular dynamics simulations of ozone. The Coriolis coupling is shown to result in an effective diffusive energy exchange between the rotational and vibrational degrees of freedom. A stochastic differential equation is obtained for the K-component o...

Due to the generally delocalized nature of molecular valence orbitals, valence-shell spectroscopies do not usually allow to specifically target a selected atom in a molecule. However, in X-ray electron spectroscopy, the photoelectron momentum is large and the recoil angular momentum transferred to the molecule is larger when the photoelectron is ejected from a light atom compared with a heavy o...

A low diffusion particle method for simulating compressible low Knudsen number gas flows is modified for application to flows involving nonequilibrium distributions in rotational and vibrational energy modes. This method is closely based on the direct simulation Monte Carlo (DSMC) method, and has been developed for use in a strongly coupled hybrid scheme with DSMC. In simulations employing this...

Energy harvesting from human motion addresses the growing need for battery-free health and wellness sensors in wearable applications. The major obstacles to harvesting energy in such applications are low and random frequencies due to the nature of human motion. This paper presents a generalized rotational harvester model in 3 dimensions to determine the upper bound of power output from real wor...

Fluctuations associated with stretched E2 transitions from high spin levels in nuclei around 168 Yb are investigated by a cranked shell model extended to include residual two-body interactions. It is found that the gamma-ray energies behave like random variables and the energy spectra show the Poisson fluctuation, in the cranked mean field model without the residual interaction. With two-body r...

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...