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    M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters
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    † Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain
    ‡ Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain
    § Université de Strasbourg, CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg, 67000 Strasbourg, France
    ∥ Instituto Madrileño de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia), 28049 Madrid, Spain
    *E-mail: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2017, 13, 3, 992–1009
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    https://doi.org/10.1021/acs.jctc.6b00984
    Published December 22, 2016
    Copyright © 2016 American Chemical Society
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    Abstract

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    The Microcanonical Metropolis Monte Carlo method, based on a random sampling of the density of states, is revisited for the study of molecular fragmentation in the gas phase (isolated molecules, atomic and molecular clusters, complex biomolecules, etc.). A random walk or uniform random sampling in the configurational space (atomic positions) and a uniform random sampling of the relative orientation, vibrational energy, and chemical composition of the fragments is used to estimate the density of states of the system, which is continuously updated as the random sampling populates individual states. The validity and usefulness of the method is demonstrated by applying it to evaluate the caloric curve of a weakly bound rare gas cluster (Ar13), to interpret the fragmentation of highly excited small neutral and singly positively charged carbon clusters (Cn, n = 5,7,9 and Cn+, n = 4,5) and to simulate the mass spectrum of the acetylene molecule (C2H2).

    Copyright © 2016 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.6b00984.

    • Optimized geometry, symmetry, and electronic state for each considered molecule, energy components analysis for Cn (n = 5,7,9), DOS components analysis for Cn+ (n = 4,5), M3C input file for C5, and mathematical description of the fitting procedure used to obtain the deposited energy functions.(PDF)

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2017, 13, 3, 992–1009
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.6b00984
    Published December 22, 2016
    Copyright © 2016 American Chemical Society
    Request reuse permissions

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