Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands

Brina Brauer, Faina Dubnikova, Yehuda Zeiri, Ronnie Kosloff, R. Benny Gerber

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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 languageEnglish
Pages (from-to)1438-1445
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume71
Issue number4
DOIs
StatePublished - 15 Dec 2008

Keywords

  • Anharmonic frequencies
  • Combination bands
  • Overtones
  • TATP
  • VSCF
  • Vibrational spectroscopy

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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