Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 122, Issue 30, Pages 6236-6242Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b04868
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Funding
- Department of Atomic Energy (DAE), Government of India
- HBNI-IGCAR
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Samples of energetic material TEX (C6H6N4O8) are studied using Raman spectroscopy and X-ray diffraction (XRD) up to 27 GPa pressure. There are clear changes in the Raman spectra and XRD patterns around 2 GPa related to a conformational change in the TEX molecule, and a phase transformation above 11 GPa. The molecular structures and vibrational frequencies of TEX are calculated by density functional theory based Gaussian 09W and CASTEP programs. The computed frequencies compare well with Raman spectroscopic results. Mode assignments are carried out using the vibrational energy distribution analysis program and are also visualized in the Materials Studio package. Raman spectra of the high pressure phases indicate that the sensitivity of these phases is more than that of the ambient phase.
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