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Updated: Jun 16, 2026

Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
Theoretical infrared and terahertz spectra of an RDX/aluminum complex
Carlos Guadarrama-Pérez1, Julibeth M Martínez de La Hoz, Perla B Balbuena
1Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, USA.
Abstract:
Density functional theory is employed to characterize the infrared and terahertz spectra of an explosive molecular species, RDX, deposited over an aluminum surface, modeled as a planar cluster of Al(16). Changes in the inter- and intramolecular vibrational modes are systematically analyzed starting from the isolated monomer, dimer, and tetramer and then considering the interactions of the monomer with an Al plate. The results are compared to available experimental information for RDX films on Al surfaces. It is found that the RDX molecule changes conformation because of the interaction with the model Al surface, becoming closer to an AAA conformation with the three NO(2) groups in nearly axial positions. The calculated spectra serve as an initial guideline to interpret the main peaks of previously reported RDX films on Al.
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