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.
Department of Physical Chemistry and Fritz Haber Institute for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel. bbrauer@fh.huji.ac.il
Brina
B
Brauer
Faina
F
Dubnikova
Yehuda
Y
Zeiri
Ronnie
R
Kosloff
R Benny
RB
Gerber
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