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Effective Four-Center Model for the Photodissociation Dynamics of Methyl Formate

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Computational Science and Its Applications – ICCSA 2014 (ICCSA 2014)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 8579))

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Abstract

In many quantum and classical mechanics applications of molecular dynamics, feasibility of large scale calculations is conditioned to the availability of relatively simple expressions for the potential energy function. At the same time, the model potential energy surface (PES) must exhibit all the relevant topological features (saddle points and minima) of the real molecule. Here we present a many-body expansion of the potential energy surface of methyl formate, obtained by using ab initio and spectroscopic data. This PES is suitable for use in unimolecular dissociation dynamics calculations to simulate photodissociation.

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Universitá di Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy

    Andrea Lombardi & Federico Palazzetti

  2. Department of Chemistry, National Taiwan University, Taipei, 106, Taiwan

    King-Chuen Lin & Po-Yu Tsai

  3. Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 106, Taiwan

    King-Chuen Lin & Po-Yu Tsai

Authors
  1. Andrea Lombardi
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  2. Federico Palazzetti
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  3. King-Chuen Lin
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  4. Po-Yu Tsai
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Editor information

Editors and Affiliations

  1. School of Engineering, University of Basilicata, 85100, Potenza, Italy

    Beniamino Murgante

  2. Department of Computer and Information Sciences, Covenant University, Ota, Nigeria

    Sanjay Misra

  3. Department of Production and Systems, University of Minho, 4710-057, Braga, Portugal

    Ana Maria A. C. Rocha

  4. DICAR, Polytecnico di Bari, 70125, Bari, Italy

    Carmelo Torre

  5. University of Minho, Braga, Portugal

    Jorge Gustavo Rocha  & Maria Irene Falcão  & 

  6. Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, 813-8503, Higashi-ku, Fukuoka, Japan

    Bernady O. Apduhan

  8. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, 06123, Perugia, Italy

    Osvaldo Gervasi

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Lombardi, A., Palazzetti, F., Lin, KC., Tsai, PY. (2014). Effective Four-Center Model for the Photodissociation Dynamics of Methyl Formate. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2014. ICCSA 2014. Lecture Notes in Computer Science, vol 8579. Springer, Cham. https://doi.org/10.1007/978-3-319-09144-0_31

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  • DOI: https://doi.org/10.1007/978-3-319-09144-0_31

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-09143-3

  • Online ISBN: 978-3-319-09144-0

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