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One-electron resonances in electron scattering from polyatomic molecules

 

作者: RobertR. Lucchese,   F.A. Gianturco,  

 

期刊: International Reviews in Physical Chemistry  (Taylor Available online 1996)
卷期: Volume 15, issue 2  

页码: 429-466

 

ISSN:0144-235X

 

年代: 1996

 

DOI:10.1080/01442359609353190

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

One-electron resonances in electron scattering from polyatomic molecules were examined using set of interconnected models. We compared resonant states predicted from the virtual orbitals of a minimum-basis-set self-consistent-field (MBS-SCF) calculation with scattering resonances found using both a purely local model potential for the electron-molecule interaction based on an adiabatic separation of the angular and radial motion and a more accurate exact-static-exchange-plus-model-correlation—polarization interaction potential. Considering electron scattering from N2, SF6, and C6H6, we found that the MBS-SCF virtual orbitals were an excellent predictor of the symmetry and approximate location of one-electron resonances. The adiabatic radical potentials were very useful in understanding the mechanism for resonant trapping, although strong non-adiabatic coupling sometimes required more than one adiabatic potential to be considered to accurately represent the resonant dynamics. The essential feature of the trapping mechanism for each of these systems was an angular momentum barrier found in one of its adiabatic potentials.

 

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