The absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
In this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
A DFT Study of Dissociative Electron Attachment to C5XH4N and C4XH3N2 (X=H,Cl,Br) Aromatic Molecules
Potential energy curves for pyridine (along C-H bond) and 2-bromopyrazine(along C-Br bond) are reported, providing a rough description of a dissociative electron attachment process studied with a simple density functional theory approach. Vertical electron attachment energies for pyridine, pyrazine and their halo derivatives are also presented.
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