التفاصيل البيبلوغرافية
| العنوان: |
THEORETICAL STUDIES ON THE REACTION PATHWAYS OF ELECTRONICALLY EXCITED DAAF. |
| المؤلفون: |
Quenneville, J., Moore, D. S. |
| المصدر: |
AIP Conference Proceedings; 12/28/2009, Vol. 1195 Issue 1, p1305-1308, 4p |
| مصطلحات موضوعية: |
LASER beams, DENSITY functionals, INDUSTRIAL chemistry, FUNCTIONAL analysis, LASER-plasma interactions |
| مستخلص: |
The use of temporally and spectrally shaped ultrafast laser pulses to initiate, as well as detect, high explosives is being explored at Los Alamos. High level ab initio calculations, presented here, are employed to help guide and interpret the experiments. The ground and first excited electronic states of 3, 3’-diamino-4, 4’-azoxyfurazan (DAAF) are investigated using complete active space self-consistent field (CASSCF) and time-dependent density functional theory (TD-DFT). The geometrical and energetic character of the excited state minima, conical intersections and reaction pathways of DAAF are described. Two radiative and two non-radiative excited state population quenching mechanisms are outlined, and possible pathways for photochemical and spectroscopic control are discussed. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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