Abstract
A computationally efficient technique for an ab initio description of electron-molecule processes is investigated within the framework of frame transformations. In the first part, we concentrate on resonant processes, determinant in vibrational excitation and dissociative attachment. The key tool of the frame transformations is then the R-matrix method which allows separate resolution of the Schrödinger equation in the close and distant interaction regions, where completely different physical conditions prevail: formation of a complex AB_ at short distances, electronic or nuclear dissociation (e + AB, A + B) at large distances. The implementation of the method is illustrated on the well known N2(2Πg) vibrational resonance, showing that the electronic correlations are efficiently described by a simple Hartree-Fock representation of the AB complex and the electronuclear correlations are also efficiently described by a simple Born-Oppenheimer factorisation of the electronic and nuclear motions of the AB− complex. The connection with alternative approaches, specially the widely successful Boomerang model, closes the discussion.
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Le Dourneuf, M., Lan, V.K., Schneider, B.I. (1983). Recent Developments of the Frame Transformation Theory of Electron Molecule Processes. In: Hinze, J. (eds) Electron-Atom and Electron-Molecule Collisions. Physics of Atoms and Molecules. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-2148-2_9
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DOI: https://doi.org/10.1007/978-1-4899-2148-2_9
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