Abstract
We report in this paper the study, at ab initio level, of species important in the chemistry of the atmosphere, which are relevant also for the search of high-energy density materials (HEDM). We will discuss in detail, as examples, the recently discovered metastable species N2CO and CO4. All the calculations are carried out by using the DFT hybrid functional B3LYP in conjunction with a triple zeta basis set augmented with polarization and diffuse functions to characterize the potential energy surfaces, while the energetics has been evaluated at CCSD(T) level.
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Rosi, M. (2005). Theoretical Investigations of Atmospheric Species Relevant for the Search of High-Energy Density Materials. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2005. ICCSA 2005. Lecture Notes in Computer Science, vol 3480. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11424758_115
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DOI: https://doi.org/10.1007/11424758_115
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-25860-5
Online ISBN: 978-3-540-32043-2
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