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

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

Piekarski, D.G.^1 ; Ramos, M.J.^2 ; Díaz-Tendero, S.^1

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

28049, Spain^1

Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade Do Porto, Porto

4169-007, Portugal^2

关键词: Benchmark system;    Classical molecular dynamics;    Cluster sizes;    Density functionals;    Internal excitation energy;    Reference values;    Relative energies;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/3/032089/pdf
DOI  :  10.1088/1742-6596/635/3/032089

来源: IOP

【 摘 要 】

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)2as 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.