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.
Original language | English |
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Pages (from-to) | 1438-1445 |
Number of pages | 8 |
Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
Volume | 71 |
Issue number | 4 |
DOIs | |
State | Published - 15 Dec 2008 |
Keywords
- Anharmonic frequencies
- Combination bands
- Overtones
- TATP
- Vibrational spectroscopy
- VSCF