Theoretical infrared and terahertz spectra of an RDX/aluminum complex. Academic Article

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.

authors

• Balbuena, Perla

published proceedings

• J Phys Chem A

author list (cited authors)

• Guadarrama-Prez, C., Martnez de La Hoz, J. M., & Balbuena, P. B.

citation count

• 20

complete list of authors

• Guadarrama-Pérez, Carlos||Martínez de La Hoz, Julibeth M||Balbuena, Perla B

publication date

• February 2010

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• Aluminum
• Computer Simulation
• Models, Chemical
• Organometallic Compounds
• Spectrophotometry, Infrared
• Surface Properties
• Triazines

PubMed Central ID

• 20102217

Digital Object Identifier (DOI)

• 10.1021/jp909976d

start page

• 2284

end page

• 2292

volume

• 114

issue

• 6

URL

• http://dx.doi.org/10.1021/jp909976d