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.

Details

Title
Theoretical Modeling of Mass Spectrometry
Author
Aguirre, Néstor F 1 ; Díaz-Tendero, Sergio 1 ; Paul-Antoine Hervieux 2 ; Alcamí, Manuel 3 ; Martín, Fernando 3 

 Departamento de Química, Módulo 13,Universidad Autónoma de Madrid, 28049, Madrid, Spain 
 Institut de Physique et Chimie des Matériaux de Strasbourg, 23 rue du Loess, 67034 Strasbourg. France 
 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 
Publication year
2015
Publication date
Sep 2015
Publisher
IOP Publishing
ISSN
17426588
e-ISSN
17426596
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2576402542
Copyright
© 2015. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.