Open AccessProbing the distorted wave effects in (e, 2e) reaction for the outer valence orbitals of ferrocene
Author(s) -
Kun Liu,
Chuangang Ning,
Shi Le-Lei,
Miao Yu-Run,
Deng Jing-Kang
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.023402
Subject(s) - atomic orbital , physics , valence (chemistry) , linear combination of atomic orbitals , molecular orbital , atomic physics , ferrocene , molecular physics , electron , chemistry , quantum mechanics , molecule , electrode , electrochemistry
The binding energy spectrum and electron momentum spectra of outer valence orbitals of ferrocene have been obtained by using our high efficiency electron momentum spectrometer at two different impact energies of 600 eV and 1500 eV. The theoretical momentum profiles of outer valence orbitals of ferrocene for the eclipsed and staggered conformations have been calculated by non-relativistic and scalar relativistic density functional methods. It was found that the outer valence orbitals in the eclipsed conformation are in one-to-one correspondence with the ones in the staggered conformation, and there is little difference between theoretical momentum profiles of them. In addition, it was found that relativistic effects have little influence on the momentum distributions of outer valence orbital of ferrocene. Strong distorted wave effect in the low momentum region related to the outer valence orbitals were observed, Which is due to that those orbitals are mainly composed of Fe 3d atomic orbital.