Elastic scattering of low-energy electrons by ozone

Abstract

We report results from an ab inito calculation of low-energy electron scattering by ozone molecules. Applying the Schwinger multichannel method with pseudopotentials, we calculated elastic integral, differential and momentum transfer cross sections in an energy range from 6 eV up to 30 eV. We compare our results with available theoretical results and with available experimental data. In particular, our integral cross section shows two shape resonances, for A 1 (E ∼ 8.5 eV) and B 2 (E ∼ 13 eV) symmetries, which agree with the theoretical results of Sarpal et al, of Lee et al and with the observations of Allan et al.

Resonant features in low-energy electron scattering from ozone

“…did not include any correlation-polarization effects. Two of them are fairly close in order of magnitude and general shape to our present results: they are the R-matrix results of Sarpal et al (1994), given by the broken curve, and the Schwinger multichannel calculations of Bettega et al (1998), which are given by the dotted curve. On the other hand the calculations from Lee et al (1998), given by the chain curve, yield results which are clearly the largest in magnitude We see that two different sets of existing ESE calculations appear to agree on the size of the integral elastic cross sections (from 3.0 to about 20 eV) and on the existence of two shape resonances in the elastic channel.…”

“…Their calculations only had the V st and V ex potentials and therefore were only at the SE level without correlation-polarization effects. Further calculations by Bettega et al (1998) were also carried out at the ESE level and applied the Schwinger multichannel method using pseudopotentials for the atoms involved. Both sets of calculations were performed using the molecular experimental geometries.…”

“…No other target structures were employed by them. The scattering calculations which used pseudopotentials within the Schwinger multichannel method (Bettega et al 1998) also described the target with one determinant that again contained the 1a 2 as its HOMO orbital and only considered the C 2v geometry isomer, as in all other scattering calculations. Thus, one sees that all existing data at the ESE level (including ours) insufficiently describe the target configuration of a diradical by using only a single determinant which includes the 1a 2 orbital as its HOMO.…”

Electron collisions with an ozone molecule using theR-matrix method

“…Lee et al (1998) obtained cross sections using the Schwinger variational iterative method at the SE level. Bettega et al (1998) applied the Schwinger multichannel method using pseudopotentials for oxygen atoms at the exact SE level to calculate the cross sections. Gianturco et al (1998) studied angular distribution and rotational excitations for electron scattering from ozone.…”