title: M3C: A Computational Approach To Describe Statistical Fragmentation of Excited Molecules and Clusters.
abstract: 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).
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.
authors.forename: Néstor F
authors.initials: NF
authors.lastname: Aguirre
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid , 28049 Madrid, Spain.
authors.forename: Sergio
authors.initials: S
authors.lastname: Díaz-Tendero
authors.affiliation: Université de Strasbourg, CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg , 67000 Strasbourg, France.
authors.forename: Paul-Antoine
authors.initials: PA
authors.lastname: Hervieux
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Instituto Madrileño de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia) , 28049 Madrid, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Alcamí
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Instituto Madrileño de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia) , 28049 Madrid, Spain.
authors.forename: Fernando
authors.initials: F
authors.lastname: Martín