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Bond Order Potentials for a priori Simulations of Polyatomic Reactions

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Computational Science and Its Applications – ICCSA 2004 (ICCSA 2004)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 3044))

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Abstract

A class of potential energy functionals based on bond order variables has been designed with the purpose of providing formulations of the interaction allowing a smooth switch between different arrangements and a proper description of the reaction channel. An application to the six atom Cl + CH4 → HCl + CH3 reaction is considered.

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Author information

Authors and Affiliations

  1. Departamento de Química Física, Universidad del País Vasco, 01006, Vitoria, Spain

    Ernesto Garcia & Carlos Sánchez

  2. Departamento de Química Física, Universidad de Barcelona, 08028, Barcelona, Spain

    Margarita Albertí

  3. Dipartimento di Chimica, Università di Perugia, 06123, Perugia, Italy

    Antonio Laganà

Authors
  1. Ernesto Garcia
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  2. Carlos Sánchez
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  3. Margarita Albertí
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  4. Antonio Laganà
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Perugia, Via Elce di Sotto, 8, I-06123, Perugia, Italy

    Antonio Laganá

  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. School of Computing, Soongsil University, Seoul, Korea

    Youngsong Mun

  5. OptimaNumerics Ltd., Cathedral House, 23-31 Waring Street, BT1 2DX, Belfast, UK

    C. J. Kenneth Tan

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

    Osvaldo Gervasi

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© 2004 Springer-Verlag Berlin Heidelberg

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Garcia, E., Sánchez, C., Albertí, M., Laganà, A. (2004). Bond Order Potentials for a priori Simulations of Polyatomic Reactions. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds) Computational Science and Its Applications – ICCSA 2004. ICCSA 2004. Lecture Notes in Computer Science, vol 3044. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24709-8_35

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  • DOI: https://doi.org/10.1007/978-3-540-24709-8_35

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-22056-5

  • Online ISBN: 978-3-540-24709-8

  • eBook Packages: Springer Book Archive

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