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International Conference on Computational Science and Its Applications

ICCSA 2005: Computational Science and Its Applications – ICCSA 2005 pp 1101–1110Cite as

Theoretical Investigations of Atmospheric Species Relevant for the Search of High-Energy Density Materials

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Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 3480))

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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Authors and Affiliations

  1. Istituto di Scienze e Tecnologie Molecolari (ISTM) del CNR, c/o Dipartimento di Chimica, Università degli Studi di Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy

    Marzio Rosi

Authors
  1. Marzio Rosi
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Editor information

Editors and Affiliations

  1. Department of Mathematics and Computer Science, University of Perugia, via Vanvitelli, 1, I-06123, Perugia, Italy

    Osvaldo Gervasi

  2. Department of Computer Science, University of Calgary, 2500 University Drive N.W, T2N 1N4, Calgary, AB, Canada

    Marina L. Gavrilova

  3. William Norris Professor, Head of the Computer Science and Engineering Department, University of Minnesota, USA

    Vipin Kumar

  4. Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, P.O. Box, I-06123, Perugia, Italy

    Antonio Laganà

  5. Institute of High Performance Computing, IHCP, 1 Science Park Road, 01-01 The Capricorn, Singapore Science Park II, 117528, Singapore

    Heow Pueh Lee

  6. School of Computing, Soongsil University, Seoul, Korea

    Youngsong Mun

  7. Clayton School of IT, Monash University, 3800, Clayton, Australia

    David Taniar

  8. OptimaNumerics Ltd, P.O. Box, Belfast, United Kingdom

    Chih Jeng Kenneth Tan

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© 2005 Springer-Verlag Berlin Heidelberg

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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

  • eBook Packages: Computer ScienceComputer Science (R0)

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