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An Extension of the Molecular Simulator GEMS to Calculate the Signal of Crossed Beam Experiments

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Computational Science and Its Applications - ICCSA 2011 (ICCSA 2011)

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Abstract

By exploiting the potentialities of collaborative work and of high throughput computing on the grid platform recently deployed within the European Grid Initiative and made available to the virtual organization COMPCHEM, it has been possible to extend GEMS, a simulator of molecular systems, to reproduce in an ab initio fashion the signal measured in molecular beam experiments. As a case study the crossed beam experiment measuring the differential cross section of the OH(v OH = 0,j OH = 0) + CO(v CO = 0,j CO = 0) → H + CO2 reaction has been considered. The results of the calculations provide a univocal evaluation of the accuracy of the ab initio potential energy surfaces proposed in the literature.

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Author information

Authors and Affiliations

  1. Dipartimento di Chimica, Università degli Studi di Perugia, 06123, Perugia, Italy

    Antonio Laganá, Nadia Balucani, Stefano Crocchianti & Piergiorgio Casavecchia

  2. Departamento de Quimica Fisica, Universidad del Pais Vasco, 01006, Vitoria, Spain

    Ernesto Garcia & Amaia Saracibar

Authors
  1. Antonio Laganá
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  2. Nadia Balucani
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  3. Stefano Crocchianti
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  4. Piergiorgio Casavecchia
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  5. Ernesto Garcia
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  6. Amaia Saracibar
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Editor information

Editors and Affiliations

  1. L.I.S.U.T. - D.A.P.I.T., Basilicata University Potenza, 10, Viale dell’Ateneo Lucano, 85100, Potenza, Italy

    Beniamino Murgante

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

    Osvaldo Gervasi

  3. Department of Applied Mathematics and Computational Sciences, University of Cantabria, Avda. de los Castros, s/n, C.P. 39005, Santander, Spain

    Andrés Iglesias

  4. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

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

    Bernady O. Apduhan

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Laganá, A., Balucani, N., Crocchianti, S., Casavecchia, P., Garcia, E., Saracibar, A. (2011). An Extension of the Molecular Simulator GEMS to Calculate the Signal of Crossed Beam Experiments. In: Murgante, B., Gervasi, O., Iglesias, A., Taniar, D., Apduhan, B.O. (eds) Computational Science and Its Applications - ICCSA 2011. ICCSA 2011. Lecture Notes in Computer Science, vol 6784. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-21931-3_35

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  • DOI: https://doi.org/10.1007/978-3-642-21931-3_35

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