Collision energy-resolved study of the emission cross-section and the Penning ionization cross-section in the reaction of BrCN with (2)

Spin−Orbit Coupling Effect and Intramolecular Orbital Interactions: Penning Ionization of CH2BrCl, CHBrCl2, and CH2BrCN by Collision with He*(23S) Metastable Atoms

“…Although there are no clear bands corresponding to the above processes observed in the PIES for CH 2 BrCN because the valence-orbital-ionization band 7 is just in that energy region (see Figure ), the autoionizations of Br** atom cannot be excluded. However, the excited CN species dissociated from CH 2 BrCN by the He* collision should be rare 29b…”

“…It is well-known that the shape of velocity dependence of the total scattering cross section of He*(2 3 S) by He, Ar, and Kr is very similar to that of Li(2 2 S),37a and interaction well depths and locations of potential wells have been found to be very similar for interactions of various targets with He*(2 3 S) and Li(2 2 S). ,37b,c So this similarity between He*(2 3 S) and Li(2 2 S) is usually used to compare the computationally much more feasible Li−M potentials with the experimental results on the He*(2 3 S)−M interactions. − ,29a In this study, the interaction potential calculations with the Li(2 2 S) atom, V* ( R ,θ,φ) (where R , θ, and φ were defined in the figures), were performed at the unrestricted MP2 level of theory using the 6-31+G(d,p) basis set with scanning R , θ, or φ values and the geometrical parameters of the targets fixed at the previously optimized values. Spin contamination is negligible for these calculations.…”

“…Dissociative detachment has been observed for the haloacetonitriles using flowing-afterglow mass spectrometry . Recently, the 2D-PIES and emission spectrum of CN(B 2 Σ + ) fragment produced by the He*(2 3 S)-collision dissociation were studied for BrCN 29a. Some particular dissociation processes were found to be involved in the collisions with the metastable atoms …”

“…Recently, the 2D-PIES and emission spectrum of CN(B 2 Σ + ) fragment produced by the He*(2 3 S)-collision dissociation were studied for BrCN 29a. Some particular dissociation processes were found to be involved in the collisions with the metastable atoms − in which the intramolecular orbital (n ↔ n and n ↔ σ ) interactions were studied by the measurements of He I and He II UPS, , and angle-resolved photoelectron spectra using the synchrotron radiation .…”