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

被引：61

作者：

Allis, Damian G. ^{[1
,2
]}

Zeitler, J. Axel ^{[3
]}

Taday, Philip F. ^{[4
]}

Korter, Timothy M. ^{[1
]}

机构：

[1] Syracuse Univ, Dept Chem, Syracuse, NY 13244 USA

[2] Nanorex Inc, Bloomfield Hills, MI 48302 USA

[3] Univ Cambridge, Dept Chem Engn, Cambridge CB2 3RA, England

[4] TeraView Ltd, Cambridge CB4 0WS, England

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 463卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.08.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The solid-state terahertz (THz) spectrum (2-120 cm (1)) of alpha-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. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：84 / 89

页数：6

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