Orbital momentum profiles and binding energy spectra for the complete valence shell of propane

The orbital momentum profiles and binding energy spectra for the complete valence shell of propane are reported. The experiment has been performed using a high energy resolution (ΔE=0.95 eV FWHM) multichannel (e,2e) electron momentum spectrosocopy spectrometer at an impact energy of 1200 eV plus the binding energy. The measured binding energy spectra are compared and consistent with PES data available in the literature and also with the predictions of Hartree–Fock, Green’s function and MRSD-CI methods. A strong splitting observed in the inner valence energy spectra due to electron correlation and ion relaxation effects is confirmed by MRSD-CI calculations. The experimental momentum profiles have been compared with calculations obtained using the target Hartree–Fock method with a minimum basis set and also a very large basis set. Density functional theory calculations using B3LYP functionals as well as large basis set MRSD-CI calculations are also reported. The agreement between theory and experiment for the shape of the orbital electron momentum distributions is generally good.