Chemical Physics Letters, Vol.575, 18-22, 2013
MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube
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. (C) 2013 Elsevier B. V. All rights reserved.