کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1250396 1495995 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ground-state spectral features of molecular clusters RDX excited at THz frequencies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Ground-state spectral features of molecular clusters RDX excited at THz frequencies
چکیده انگلیسی

Calculations are presented of ground state resonance structure at THz frequencies for molecular clusters of the high explosive RDX using density functional theory (DFT). The spectral features of this resonance structure are due to coupling of resonance modes for ground state excitation. In particular, the coupling among ground state resonance modes provides a reasonable molecular level interpretation of spectral features associated with THz excitation of molecular clusters. THz excitation is associated with frequencies that are characteristically perturbative to molecular electronic states, in contrast to frequencies that can induce appreciable electronic state transition. Owing to this characteristic of THz excitation, one is able to make a direct association between local oscillations about ground-state minima of molecules, either isolated or comprising a cluster, and THz excitation spectra. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 64, January 2013, Pages 62–67
نویسندگان
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