Electron scattering cross sections from HCN over a broad energy range (0.1-10,000 eV): Influence of the permanent dipole moment on the scattering process

We report theoretical integral and differential cross sections for electron scattering from hydrogen cyanide derived from two ab initio scattering potential methods. For low energies (0.1-100 eV), we have used the symmetry adapted-single centre expansion method using a multichannel scattering formul...

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Bibliographic Details
Published in:The Journal of chemical physics 2012-09, Vol.137 (12), p.124103-124103
Main Authors: Sanz, A G, Fuss, M C, Blanco, F, Sebastianelli, F, Gianturco, F A, García, G
Format: Article
Language:English
Subjects:
Cross sections (physics)
Electron scattering
Electrons
Hydrogen cyanide
Hydrogen Cyanide - chemistry
Integrals
Low energy
Mathematical analysis
Quantum Theory
Scattering
Transformations
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Summary:We report theoretical integral and differential cross sections for electron scattering from hydrogen cyanide derived from two ab initio scattering potential methods. For low energies (0.1-100 eV), we have used the symmetry adapted-single centre expansion method using a multichannel scattering formulation of the problem. For intermediate and high energies (10-10,000 eV), we have applied an optical potential method based on a screening corrected independent atom representation. Since HCN is a strong polar molecule, further dipole-induced excitations have been calculated in the framework of the first Born approximation and employing a transformation to a space-fixed reference frame of the calculated K-matrix elements. Results are compared with experimental data available in the literature and a complete set of recommended integral elastic, inelastic, and total scattering cross sections is provided from 0.1 to 10,000 eV.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4754661