The bond order was calculated according to the formula of Cordy, W. J. Chem. Phys. 1964, 14, 305. (20) As pointed out by Denisov (private communication), the complexesIn the Immediate vicinity of the Inflection point of the µ/ " curve and which are characterized by very smal 0-0 Interdistances could make an exception. This would not affect the analytical form of the correlation (eq 20).
In this paper we are presenting calculations of the elastic cross section of positrons with gasphase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor is such a way, that the position of the lowest pole is similar to the proposed binding energy of around 150 meV, given by [J.A. Young, C.M. Surko, Phys. Rev. Lett 99, 133201 (2007)]. Below the threshold for positronium formation, we calculate elastic cross section in good agreement with experimental cross sections. Above the threshold for positronium formation we use the difference between the experimental total cross section data and our computed elastic cross section to provide a first estimation of the cross section for positronium formation.
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