摘要
We report the first measurements of the momentum profiles of highest occupied molecular orbital （HOMO） and the complete valence shell binding energy spectra of cyclopentanone with impact energies of 600 and 1200 eV by a binary （e, 2e） spectrometer. The experimental momentum profiles of the HOMO orbital are compared with the theoretical momentum distribution calculated using the Hartree Fock and density functional theory methods with various basis sets. However, none of these calculations gives a completely satisfactory description of the momentum distributions of the HOMO 762. The inadequacy of the calculations could result in the intensity difference of the second maximum at p-1.2a.u. between the experiment and the theory. The discrepancy between experimental and theoretical data in the low-momentum region is explained with the distorted wave effect.
We report the first measurements of the momentum profiles of highest occupied molecular orbital （HOMO） and the complete valence shell binding energy spectra of cyclopentanone with impact energies of 600 and 1200 eV by a binary （e, 2e） spectrometer. The experimental momentum profiles of the HOMO orbital are compared with the theoretical momentum distribution calculated using the Hartree Fock and density functional theory methods with various basis sets. However, none of these calculations gives a completely satisfactory description of the momentum distributions of the HOMO 762. The inadequacy of the calculations could result in the intensity difference of the second maximum at p-1.2a.u. between the experiment and the theory. The discrepancy between experimental and theoretical data in the low-momentum region is explained with the distorted wave effect.
基金
Supported by the National Natural Science Foundation of China under Grant No 10575062, and the Specialized Research Fund for the Doctoral Programme of Higher Education of China under Grant No 20050003084.
