BECAS
SANCHEZ Juan Pablo
congresos y reuniones científicas
Título:
Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+m
Autor/es:
JUAN PABLO SANCHEZ; AGUIRRE, NÉSTOR F.; DÍAZ-TENDERO, SERGIO; ALCAMÍ, MANUEL; MARTÍN, FERNANDO
Lugar:
Toledo
Reunión:
Conferencia; XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015); 2015
Resumen:
The CnHq+m family was studied at the DFT-B3LYP//CCSD(T) level of theory. Dissosiation energies, ionization potentials, geometries and frequencies were obtained. Different trends for these properteis have been observed and analyzed. The fragmentation behaviour has been studied within a combinatorial point of view.