Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive
2010 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 485, no 4-6, 320-325 p.Article in journal (Refereed) Published
Coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) C3H6N6O6 molecule is studied by ab initio methods. The results are compared to available experimental observations and against calculations and experimental observations of the conventional non-resonant Raman spectrum for RDX. It is found that all intense bands in the observed CARS spectrum and all Raman differential cross sections are well reproduced by the calculations. The features of the resonant CARS signal vary strongly from the corresponding Raman signal, and are obtained with a considerably larger cross section, a fact that could further facilitate the use of CARS spectroscopy in applications of stand-off detection of gaseous samples at ultra-low concentrations.
Place, publisher, year, edition, pages
2010. Vol. 485, no 4-6, 320-325 p.
dynamic dipole polarizabilities, density-functional theory, hyperpolarizabilities, spectroscopy, benzonitrile, benzene
IdentifiersURN: urn:nbn:se:kth:diva-19123DOI: 10.1016/j.cplett.2009.12.061ISI: 000273782600011ScopusID: 2-s2.0-74049087943OAI: oai:DiVA.org:kth-19123DiVA: diva2:337170
QC 201005252010-08-052010-08-052011-02-02Bibliographically approved