18 research outputs found
Collision Energy Dependence of the Competing Mechanisms of Reaction of Chlorine Atoms with Propene
Direct comparison of 3-centre and 4-centre HBr elimination pathways in methyl-substituted vinyl bromides
HBr elimination from energized methyl vinyl bromide molecules can occur through competing 3- and 4-centre transition states.</p
Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane
Velocity map imaging measurements and quasi-classical trajectory calculations on a newly developed, global potential energy surface combine to reveal the detailed mechanisms of reaction of Cl atoms with n-pentane.</p
Empirical Valence Bond Theory Studies of the CH<sub>4</sub> + Cl → CH<sub>3</sub> + HCl Reaction
Translational, rotational and vibrational relaxation dynamics of a solute molecule in a non-interacting solvent
Empirical Valence Bond Theory Studies of the CH4 + Cl -> CH3 + HCl Reaction
We report a theoretical investigation of the CH4 + Cl hydrogen abstraction reaction in the framework of empirical valence bond (EVB) theory. The main purpose of this study is to benchmark the EVB method against previous experimental and theoretical work. Analytical potential energy surfaces for the reaction have been developed on which quasi-classical trajectory calculations were carried out. The surfaces agree well with ab initio calculations at stationary points along the reaction path and dynamically relevant regions outside the reaction path. The analysis of dynamical data obtained using the EVB method, such as vibrational, rotational, and angular distribution functions, shows that this method compares well to both experimental measurements and higher-level theoretical calculations, with the additional benefit of low computational cost.status: publishe
Molt cycle related changes on the feed intake and biochemical composition of Giant freshwater prawn, Macrobrachium rosenbergii
Inelastic Scattering of NO by Kr: Rotational Polarization over a Rainbow
We use molecular beams and ion imaging
to determine quantum state
resolved angular distributions of NO radicals after inelastic collision
with Kr. We also determine both the sense and the plane of rotation
(the rotational orientation and alignment, respectively) of the scattered
NO. By full selection and then detection of the quantum parity of
the NO molecule, our experiment is uniquely sensitive to quantum interference.
For forward-scattered NO, we report hitherto unseen changes in the
plane and sense of rotation with scattering angle and show, remarkably,
that the rotation of the NO molecule after collision can be near-maximally
oriented for certain transitions and scattering angles. These effects
are enhanced by the full parity selection in the experiment and result
from the interplay between attractive and repulsive forces