Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands |
| |
Authors: | Brauer Brina Dubnikova Faina Zeiri Yehuda Kosloff Ronnie Gerber R Benny |
| |
Affiliation: | Department of Physical Chemistry and Fritz Haber Institute for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel. bbrauer@fh.huji.ac.il |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|