About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Paper
Model calculations for molecular photoabsorption spectra
Abstract
We present a detailed study of calculated near edge X-ray absorption spectra using Xα multiple scattering theory. In this study we have investigated a series of simple molecules including diatomics like CO or N2 as well as polyatomic molecules (e.g. N2H4, H2CO or CH3OH). To avoid problems usually related with the ambivalent choice of muffin-tin radii we have chosen a semi-empirical approach using experimental ionization potentials to fix the radii. We will show that the qualitative as well as the quantitative agreement between experimental and calculated spectra obtained in this way is strikingly good. © 1990 Pergamon Press plc.