SHAPE RESONANCES IN PHOTOIONIZATION: CORRELATION WITH STO-3G MO RESULTS

Kreile, Jürgen; Schweig, Armin; Thiel, Walter

doi:10.1016/0009-2614(84)87061-X

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SHAPE RESONANCES IN PHOTOIONIZATION: CORRELATION WITH STO-3G MO RESULTS

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Kreile, J., Schweig, A., & Thiel, W. (1984). SHAPE RESONANCES IN PHOTOIONIZATION: CORRELATION WITH STO-3G MO RESULTS. Chemical Physics Letters, 108(3), 259-265. doi:10.1016/0009-2614(84)87061-X.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-EFD7-C

Abstract

Shape resonances in nine linear molecules are investigated by multiple-scattering and molecular-orbital calculations. Each resonance correlates with a bound-state virtual orbital. It is shown that minimal-basis-set molecular-orbital calculations may be used to guess the number of resonances expected and to estimate their energies via regression analysis.