@article { ISI:000261249100044,
	title = {Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands},
	journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
	volume = {71},
	year = {2008},
	month = {DEC 15},
	pages = {1438-1445},
	abstract = {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. (c) 2008 Elsevier B.V. All rights reserved.},
	issn = {1386-1425},
	doi = {10.1016/j.saa.2008.04.022},
	author = {Brauer, Brina and Dubnikova, Faina and Zeiri, Yehuda and Kosloff, Ronnie and R Benny Gerber}
}
