ISSN:
1432-2234
Keywords:
Soft X-ray emission
;
Molecular X-ray emission
;
X-ray intensities
;
One-center approximation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Ab initio Hartree-Fock calculations of relative X-ray transition probabilities for core hole states of N2, CO, H2O and NH3 have been carried out and compared with the respective high-resolution soft X-ray spectra. The same one-determinental wavefunctions were employed for both initial and final states and the dependence of the X-ray transition moments on the choice of orbitals and of basis set parameters was investigated. In particular, orbitals optimized for a transition state were tested. The use of the one-center intensity model as a guide for the assignment of second row X-ray spectra was justified at bothab initio and semiempirical (CNDO) levels of approximation. The breakdown of the MO-picture for inner-valence electrons is demonstrated in the X-ray spectrum of N2 and the analogy with the corresponding photoelectron bands is pointed out.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00550423
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