Theoretical and experimental study of the inelastic neutron scattering spectra of β-5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one

被引：10

作者：

Ciezak, JA ^{[1
]}

Trevino, SF ^{[1
]}

机构：

[1] USA, Res Lab, Weapons & Mat Res Directorate, Aberdeen Proving Ground, MD 21005 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 732卷 / 1-3期

关键词：

beta-NTO; inelastic neutron scattering; NTO; 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one;

D O I：

10.1016/j.theochem.2005.07.022

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 inelastic neutron scattering (INS) spectra of P-5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (beta-NTO) are presented to 1400 cm(-1). The beta-NTO vibrational frequencies observed differ considerably from the alpha-NTO vibrational frequencies and normal mode frequency calculations for the isolated molecule. The INS spectrum contains detail unobserved in the previous IR studies, including combinations and overtones of the phonon and internal modes of beta-NTO. The INS spectra are compared with periodic DFT calculations to show that the periodic DFT results correctly predict the solid-state molecular vibrational frequencies. Published by Elsevier B.V.

引用

页码：211 / 218

页数：8

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