Published September 7, 2015 | Version v1
Journal article Metadata-only

Theoretical Modeling of Mass Spectrometry

Creators

  • 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 (France)

Description

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. (paper)

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/635/7/072060

Additional details

Identifiers

DOI
10.1088/1742-6596/635/7/072060;

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
635
Journal Issue
7
Journal Page Range
[1 p.]
ISSN
1742-6596

Conference

Title
29. international conference on photonic, electronic, and atomic collisions
Acronym
ICPEAC2015
Dates
22-28 Jul 2015
Place
Toledo (Spain)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47103399
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ELECTRONIC STRUCTURE; FRAGMENTATION; IMPLEMENTATION; MASS SPECTRA; MASS SPECTROSCOPY; MOLECULES; MONTE CARLO METHOD; STATISTICAL MECHANICS
Descriptors DEC
CALCULATION METHODS; MECHANICS; SPECTRA; SPECTROSCOPY