Ab initio calculations of resonant X-ray emission spectra for the N<sub>2</sub>O molecule. I. Oxygen K spectra
T E Meehan; K Hermann; F P Larkins; T E Meehan; Sch. of Chem., Melbourne Univ., Parkville, Vic., Australia; K Hermann; Sch. of Chem., Melbourne Univ., Parkville, Vic., Australia; F P Larkins; Sch. of Chem., Melbourne Univ., Parkville, Vic., Australia
Журнал:
Journal of Physics B: Atomic, Molecular and Optical Physics
Дата:
1995-02-14
Аннотация:
X-ray emission transition energies and probabilities have been calculated for the core-excited states of the oxygen atom in the N<sub>2</sub>O molecule at the ab initio Delta SCF level. The oxygen core electron was excited to the 3 pi and 8 sigma unoccupied molecular orbitals and comparisons of the X-ray emission pathways were made with the core-ionized excited state. To measure the effects of geometry relaxation in the initial states, pointwise geometry optimizations were also performed on the core-excited states. It was determined that the inclusion of multicentre contributions for the initial and final states is essential for interpreting the calculated spectra.
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