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Abstract
We present an implementation of the Microcanonical Metropolis Monte Carlo method based on statistical mechanics and electronic structure calculations. The method is designed to study any kind of fragmentation process. Here we show its capabilities to predict mass spectra of simple molecules.
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Details
1 Departamento de Química, Módulo 13,Universidad Autónoma de Madrid, 28049, Madrid, Spain
2 Institut de Physique et Chimie des Matériaux de Strasbourg, 23 rue du Loess, 67034 Strasbourg. France
3 Departamento de Química, Módulo 13,Universidad Autónoma de Madrid, 28049, Madrid, Spain; Instituto Madrileo de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia), 28049 Madrid, Spain; Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain