Abstract
For pt.I see ibid., vol.28, p.357-72 (1995) X-ray emission transition energies and probabilities have been calculated for the 3 pi and 8 sigma core-excited resonant states of the nitrogen atoms in the N2O molecule at the ab initio Delta SCF level. Initial- and final-state wavefunctions were generated using fully relaxed Hartree-Fock wavefunctions, and the transition probabilities were calculated with multicentre contributions. The amount of 2p electron population in the final-state valence-hole was a determining factor in producing changes in the X-ray spectra for the resonant states relative to the diagram states. Geometry optimizations were performed on the core-ionized and core-excited states to measure the effects of changes in the geometry of the initial states. Occupation of the 3 pi resonant orbital produced small changes in the initial-state geometry while occupation of the 8 sigma resonant orbital produced substantial changes in the initial-state geometry. It was determined that inclusion of multicentre contributions for each case is essential for analysing the calculated spectra. Experimental data are required to test the theoretical predictions.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Journal of Physics B: Atomic, Molecular and Optical Physics
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.