Low-energy electron scattering of NO: Ab initio analysis of the {sup 3}{sigma}{sup -}, {sup 1}{delta}, and {sup 1}{sigma}{sup +} shape resonances in the local complex potential model
- Chemical Science, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
- Department of Applied Science, University of California, Davis, California 95616 (United States)
We present an ab initio study of elastic scattering and vibrational excitation of NO by low-energy (0-2.0 eV) electron impact. The low-energy scattering cross sections are dominated by shape resonance contributions associated with the {sup 3}{sigma}{sup -}, {sup 1}{delta}, and {sup 1}{sigma}{sup +} states of NO{sup -}. Resonance parameters for the three anion states were extracted from an analysis of fixed-nuclei variational (complex Kohn) calculations that employed elaborate trial wave functions. Independent estimates of the resonance parameters were obtained by analytically continuing the results of large-scale coupled-cluster calculations into the plane of complex momentum. The local complex potential model was used to calculate vibrational excitation cross sections, as well as the resonant portion of the vibrationally elastic cross sections. These results were combined with background contributions from the fixed-nuclei calculations to compute elastic and grand total cross sections. Our results capture the essential features of recent measurements of the cross sections, but suggest the need at lower energies for a more sophisticated, nonlocal treatment of nuclear dynamics.
- OSTI ID:
- 20643765
- Journal Information:
- Physical Review. A, Vol. 69, Issue 6; Other Information: DOI: 10.1103/PhysRevA.69.062711; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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