X-ray Emission Spectroscopy of Nitrogen-rich Compounds

Published

March 31, 2011

Author(s)

Terrence J. Jach, Fernando D. Vila, W. T. Elam, J. D. Denlinger, John J. Rehr

Abstract

Non-resonant x-ray emission spectroscopy was used to compare the nitrogen-rich compounds ammonium nitrate, trinitrotoluene, and cyclotrimethylene-trinitramine. They are representative of crystalline and molecular structures of special importance in industrial and military applications. The spectral signature of each substance was analyzed and correlated with features in the electronic structure of the systems. This analysis was accomplished by means of theoretical simulations of the emission spectra and a detailed examination of the molecular orbitals and density of states. We find that the two theoretical methods used ("frozen-orbital" density functional theory and real-space Green's function simulations) account semi-quantitatively for the observed spectra and are able to predict features arising from distinct chemical complexes. A comparison of the calculations and the data provides insight into the electronic contributions of specific molecular orbitals, as well as the features due to band-like behavior. With some additional refinements, these methods could be used as an alternative to reference compounds.

Citation

Journal of Physical Chemistry A

Volume

115

Pub Type

Journals

Download Paper

https://doi.org/10.1021/jp108539v

Local Download

Keywords

ammonium nitrate, trinitrotoluene, cyclotrimethylene-trinitramine, x-ray emission spectroscopy, x-ray fluorescence

Citation

Jach, T. , Vila, F. , Elam, W. , Denlinger, J. and Rehr, J. (2011), X-ray Emission Spectroscopy of Nitrogen-rich Compounds, Journal of Physical Chemistry A, [online], https://doi.org/10.1021/jp108539v, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=903538 (Accessed October 14, 2025)