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Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bands.
- Source :
-
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2008 Dec 15; Vol. 71 (4), pp. 1438-45. Date of Electronic Publication: 2008 May 03. - Publication Year :
- 2008
-
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.
- Subjects :
- Carbon analysis
Carbon chemistry
Computer Simulation
Hydrogen chemistry
Models, Molecular
Models, Statistical
Models, Theoretical
Molecular Conformation
Molecular Structure
Oxygen analysis
Oxygen chemistry
Spectrophotometry, Infrared methods
Spectrum Analysis, Raman methods
Heterocyclic Compounds, 1-Ring analysis
Peroxides analysis
Spectrophotometry methods
Subjects
Details
- Language :
- English
- ISSN :
- 1386-1425
- Volume :
- 71
- Issue :
- 4
- Database :
- MEDLINE
- Journal :
- Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 18554978
- Full Text :
- https://doi.org/10.1016/j.saa.2008.04.022