Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX

Damian G. Allis; J. Axel Zeitler; Philip F. Taday; Timothy M. Korter

doi:10.1016/j.cplett.2008.08.014

Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX

Damian G. Allis, J. Axel Zeitler, Philip F. Taday, Timothy M. Korter

Research output: Contribution to journal › Article › peer-review

66 Scopus citations

Abstract

The solid-state terahertz (THz) spectrum (2-120 cm^-1) of α-form cyclotrimethylenetrinitramine (RDX) has been simulated using solid-state density functional calculations at a BP/DNP level of theory. BP/DNP features are in good agreement with both 298 K and a new 7 K polycrystalline RDX THz spectrum. The 7 K RDX spectrum is noteworthy for several mode shifts and spectral detail that greatly aids mode assignments. Previous RDX isolated-molecule calculations (with six calculated modes below 125 cm^-1) are incapable of accurately predicting the numerous features in this region, highlighting the importance of solid-state theoretical methods for solid-state terahertz feature assignments.

Original language	English (US)
Pages (from-to)	84-89
Number of pages	6
Journal	Chemical Physics Letters
Volume	463
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.08.014
State	Published - Sep 22 2008

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2008.08.014

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title = "Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX",

abstract = "The solid-state terahertz (THz) spectrum (2-120 cm-1) of α-form cyclotrimethylenetrinitramine (RDX) has been simulated using solid-state density functional calculations at a BP/DNP level of theory. BP/DNP features are in good agreement with both 298 K and a new 7 K polycrystalline RDX THz spectrum. The 7 K RDX spectrum is noteworthy for several mode shifts and spectral detail that greatly aids mode assignments. Previous RDX isolated-molecule calculations (with six calculated modes below 125 cm-1) are incapable of accurately predicting the numerous features in this region, highlighting the importance of solid-state theoretical methods for solid-state terahertz feature assignments.",

author = "Allis, {Damian G.} and Zeitler, {J. Axel} and Taday, {Philip F.} and Korter, {Timothy M.}",

note = "Funding Information: The authors wish to thank the reviewers for valuable comments. D.G.A. thanks the Intelligence Community Post-doctoral Research Fellowship Program (ICPRFP) for support. ",

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AU - Allis, Damian G.

AU - Zeitler, J. Axel

AU - Taday, Philip F.

AU - Korter, Timothy M.

N1 - Funding Information: The authors wish to thank the reviewers for valuable comments. D.G.A. thanks the Intelligence Community Post-doctoral Research Fellowship Program (ICPRFP) for support.

PY - 2008/9/22

Y1 - 2008/9/22

N2 - The solid-state terahertz (THz) spectrum (2-120 cm-1) of α-form cyclotrimethylenetrinitramine (RDX) has been simulated using solid-state density functional calculations at a BP/DNP level of theory. BP/DNP features are in good agreement with both 298 K and a new 7 K polycrystalline RDX THz spectrum. The 7 K RDX spectrum is noteworthy for several mode shifts and spectral detail that greatly aids mode assignments. Previous RDX isolated-molecule calculations (with six calculated modes below 125 cm-1) are incapable of accurately predicting the numerous features in this region, highlighting the importance of solid-state theoretical methods for solid-state terahertz feature assignments.

AB - The solid-state terahertz (THz) spectrum (2-120 cm-1) of α-form cyclotrimethylenetrinitramine (RDX) has been simulated using solid-state density functional calculations at a BP/DNP level of theory. BP/DNP features are in good agreement with both 298 K and a new 7 K polycrystalline RDX THz spectrum. The 7 K RDX spectrum is noteworthy for several mode shifts and spectral detail that greatly aids mode assignments. Previous RDX isolated-molecule calculations (with six calculated modes below 125 cm-1) are incapable of accurately predicting the numerous features in this region, highlighting the importance of solid-state theoretical methods for solid-state terahertz feature assignments.

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JO - Chemical Physics Letters

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Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX

Abstract

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