Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands.
The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overtones are also studied with anharmonic single-mode (without coupling) DFT/cc-pVDZ calculations. Average deviations from experiment are similar for all methods: 2.1-2.5%. Groups of degenerate vibrations form regions of numerous combination bands with low intensity: the 5600-5800 cm(-1) region contains ca. 70 overtones and combinations of CH stretches. Anharmonic interactions are analyzed.
Brauer
Brina
B
Department of Physical Chemistry and Fritz Haber Institute for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel. bbrauer@fh.huji.ac.il
Dubnikova
Faina
F
Zeiri
Yehuda
Y
Kosloff
Ronnie
R
Gerber
R Benny
RB
D002244:Carbon / Q000032:analysis / Q000737:chemistry; D003198:Computer Simulation; D006573:Heterocyclic Compounds, 1-Ring / Q000032:analysis*; D006859:Hydrogen / Q000737:chemistry; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000032:analysis / Q000737:chemistry; D010545:Peroxides / Q000032:analysis*; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
D006573:Heterocyclic Compounds, 1-Ring; D010545:Peroxides; C495284:triacetone triperoxide; D002244:Carbon; D006859:Hydrogen; D010100:Oxygen