Abstract
This chapter covers theoretical methods for rotational and vibrational coupling in electron-molecule scattering in the region where non-adiabatic effects are important. So far, they have been applied only to diatomic molecules, but should be applicable for polyatomic molecules as well. Here we assume that the fixed-nuclei electronic R-matrix is already determined over a grid of energy and nuclear coordinates using the methods described in other chapters. The problem considered here is the computation of rovibronic scattering cross sections from the fixed-nuclei electronic R-matrix. Note that rovibronic coupling inherently involves a breakdown of the Born-Oppenheimer separation whenever electronic kinetic energy is converted into vibrational or rotational energy. The treatment of ro-vibronic motion in the R-matrix formulation can be separated into two steps: (1) how to deduce the ro-vibronic R-matrix from the fixed-nuclei electronic R-matrix determined at some electronic radius r 1 where the molecular charge density is negligible and (2) how to propagate the resulting ro-vibronic R-matrix to determine the cross sections.
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Thümmel, H.T., Grimm-Bosbach, T., Nesbet, R.K., Peyerimhoff, S.D. (1995). Rovibrational Excitation by Electron Impact. In: Huo, W.M., Gianturco, F.A. (eds) Computational Methods for Electron—Molecule Collisions. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9797-8_12
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