Structure, Ionization and Fragmentation of Neutral and Positively Charged Hydrogenated Carbon Clusters: CnHq+ m (n = 1 - 5, m = 1 - 4, Q = 0 - 3)
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...
| Autores: | , , , , |
|---|---|
| Formato: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Recursos: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/672530 |
| Acesso em linha: | http://hdl.handle.net/10486/672530 https://dx.doi.org/10.1088/1742-6596/635/3/032082 |
| Access Level: | acceso abierto |
| Palavra-chave: | Condensed matter physics Ionization Ionization potential Hydrogenated carbon Química |
| Resumo: | 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 |
|---|