Electron scattering from nonlinear molecules using multicentre wavefunction expansions
The scattering of slow electrons by polyatomic molecules is studied within a full quantum formulation of the problem, and the wavefunctions of the target molecular bound electrons are obtained from a multicentre expansion (MCE) of Gaussian-type orbitals (GTOs) within the single-determinant Hartree-Fock (HF)-SCF scheme. It is shown that the scattering calculations require the solution of radial coupled equations where the interaction is obtained as a further multipolar expansion at the target centre of mass (c.o.m.), while the relevant numerical procedures are discussed for systems like SiH4, GeH4 and CF4. The ensuing interaction coefficients are used to carry out convergence studies of the scattering cross-sections, over a broad range of energies, in the case of silane targets. The results are found to be rapidly converging for such a system, while the different behaviour expected for other targets is also analysed and explained.
PACS 34.80.BmElastic scattering of electrons by atoms and molecules
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- E.g., seeA. Herzenberg (Editor):Aspects of Electron-Molecule Scattering and Photoinisation (A.I.P., New York, N.Y., 1990).Google Scholar
- A. Jain, F. A. Gianturco andD. G. Thompson:J. Phys. B,24, L-255 (1991).Google Scholar
- S. Hara:J. Phys. Soc. Jpn.,27, 1593 (1967).Google Scholar
- F. A. Gianturco:Phys. Scr.,23, 41 (1988).Google Scholar
- F. A. Gianturco:J. Phys. B,24, 953 (1991).Google Scholar
- F. A. Gianturco andJ. A. Rodriguez:J. Mol. Structure (Theochem.), in press.Google Scholar
- A. Jain: inXVII ICPEAC Invited Talks, edited byI. McCarthy (IOP Publ. Co., 1991).Google Scholar
- L. A. Collins andB. I. Schneider: inElectron-Molecule Scattering and Photoionisation, edited byP. G. Burke andJ. B. West (Plenum Publ. Co., 1988).Google Scholar
- We are grateful to Dr. Herzig of the University of Vienna for having given us a full list of the relevantb coefficients up tol=50.Google Scholar
- H.O.N.D.O. Version n. 7.0 (Dupuis-Watts-Villar-Hurst) (1987).Google Scholar
- F. A. Gianturco andN. Chandra: inThe Jerusalem Symposia in Quantum Chemistry,6, 219 (1974).Google Scholar