Theoretical Modeling of Mass Spectrometry

29th International Conference on Photonic, Electronic, and Atomic Collisions

Aguirre, Néstor F.^1 ; Díaz-Tendero, Sergio^1 ; Hervieux, Paul-Antoine^2 ; Alcamí, Manuel^1,3,4 ; Martín, Fernando^1,3,4

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid

28049, Spain^1

Institut de Physique et Chimie des Matériaux de Strasbourg, 23 rue du Loess, Strasbourg

67034, France^2

Instituto Madrileo de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia), Madrid

28049, Spain^3

Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, Madrid

28049, Spain^4

关键词: Electronic structure calculations;    Fragmentation process;    Mass spectra;    Metropolis Monte Carlo;    Theoretical modeling;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/7/072060/pdf
DOI  :  10.1088/1742-6596/635/7/072060

来源: IOP

【 摘 要 】

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.