Dynamics of excited clusters of β-alanine in the gas phase

Synopsis We present a theoretical study of excited clusters of β-alanine molecules in the gas phase: (β-ala)n, n=2-5. Classical molecular dynamics simulations performed for different internal excitation energies showed a thermal decomposition dependence with the cluster size. We also present an asse...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2015-09, Vol.635 (3), p.32089
Main Authors: Piekarski, D G, Ramos, M J, Díaz-Tendero, S
Format: Article
Language:English
Subjects:
Alanine
Clusters
Dimers
Isomers
Molecular dynamics
Physics
Thermal decomposition
Vapor phases
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Synopsis We present a theoretical study of excited clusters of β-alanine molecules in the gas phase: (β-ala)n, n=2-5. Classical molecular dynamics simulations performed for different internal excitation energies showed a thermal decomposition dependence with the cluster size. We also present an assessment study performed with different families of density functionals using the dimer, (β-ala)2 as a benchmark system. M06-2X provides the best agreement for the relative energies of 20 isomers in comparison with the reference values computed with the MP2 method. The stability and reactivity of several cluster sizes have been investigated with this functional in combination with the 6-311++G(d,p) basis set.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/635/3/032089