By Topic

Use of Molecular Orbital Theory to Interpret X‐Ray K‐Absorption Spectral Data

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $31
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

2 Author(s)
Glen, G.L. ; Owens‐Illinois Technical Center, Toledo, Ohio 43607 ; Dodd, Charles G.

Your organization might have access to this article on the publisher's site. To check, click on this link:http://dx.doi.org/+10.1063/1.1655985 

This paper demonstrates how molecular orbital theory can be useful in obtaining chemical information from x‐ray absorption spectra. Basic molecular orbital theory concepts such as symmetry and overlap of wavefunctions are used to explain the K‐absorption spectra of first‐row transition metal complexes. In x‐ray K‐absorption spectroscopy, 1s electrons are excited to high‐energy unoccupied orbitals; thus, the main absorption maxima (for first row transition metals) are due to excitations to the triply degenerate 4p antibonding orbitals. The shifts in these peaks are due to changes in the orbital energy levels, which, of course, are a function of chemical bonding. A splitting or a broadening of a peak is an indication of a splitting of the degenerate energy levels, which in turn is an indication of unsymmetrical metal to ligand bonding. It is also shown how x‐ray absorption spectra can be useful in determining the lattice sites of atoms of nearly equal x‐ray scattering power.

Published in:

Journal of Applied Physics  (Volume:39 ,  Issue: 12 )