CINECA IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
EnglishThe dynamics of a rigid OH radical inside a (10,0) single-walled carbon nanotube is examined through a multi-configuration time-dependent Hartree (MCTDH) scheme. The interaction potential used is based on an atom–atom potential previously used in calculations of the adsorption of H2O on graphite. Various parameters of the OH unit are monitored as a function of time, such as coordinates (radial and angular) and orientation and alignment parameters of the OH angular momentum.
| Titolo: | MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube |
| Autori: | |
| Data di pubblicazione: | 2013 |
| Rivista: | |
| Abstract: | The dynamics of a rigid OH radical inside a (10,0) single-walled carbon nanotube is examined through a multi-configuration time-dependent Hartree (MCTDH) scheme. The interaction potential used is based on an atom–atom potential previously used in calculations of the adsorption of H2O on graphite. Various parameters of the OH unit are monitored as a function of time, such as coordinates (radial and angular) and orientation and alignment parameters of the OH angular momentum. |
| Handle: | http://hdl.handle.net/11384/13530 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
Copyright © 2020