Study of the photoelectron and electron momentum spectra of cyclopentene using benchmark Dyson orbital theories

Physical Chemistry Chemical Physics : PCCP
Yan R HuangMichael S Deleuze

Abstract

A complete study of the valence electronic structure and related electronic excitation properties of cyclopentene in its C(s) ground state geometry is presented. Ionization spectra obtained from this compound by means of photoelectron spectroscopy (He I and He II) and electron momentum spectroscopy have been analyzed in details up to electron binding energies of 30 eV using one-particle Green's function (1p-GF) theory along with the outer-valence (OVGF) and the third-order algebraic diagrammatic construction [ADC(3)] schemes. The employed geometries derive from DFT/B3LYP calculations in conjunction with the aug-cc-pVTZ basis set, and closely approach the structures inferred from experiments employing microwave spectroscopy or electron diffraction in the gas phase. The 1p-GF/ADC(3) calculations indicate that the orbital picture of ionization breaks down at electron binding energies larger than approximately 17 eV in the inner-valence region, and that the outer-valence 7a' orbital is also subject to a significant dispersion of the ionization intensity over shake-up states. This study confirms further the rule that OVGF pole strengths smaller than 0.85 foretell a breakdown of the orbital picture of ionization at the ADC(3) level. ...Continue Reading

References

Jul 14, 2000·Nature·G P LopinskiR A Wolkow
Jul 18, 2001·Journal of the American Chemical Society·M S DeleuzeR C Shang
Dec 1, 1948·Journal of the American Chemical Society·C W BECKETTK S PITZER

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Citations

Jan 3, 2015·The Journal of Chemical Physics·Noboru WatanabeMasahiko Takahashi
Aug 24, 2020·The Journal of Chemical Physics·J V Ortiz
Aug 10, 2010·The Journal of Physical Chemistry. a·Filippo MoriniMichael S Deleuze

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