Shifts of the hydrogen atom in a cylindrical cavity

Abstract

Abstract Hydrogen atom in a cylindrical cavity is the simplest model for describing electronic states of the atom encapsulated into the nanotube. In the present work, simple analytical estimates for the electronic energy change under longitudinal and transversal shifts of the nucleus are made, using the first‐order perturbation theory with the radius of the cavity as a perturbation parameter. Predicted signature of the electronic energy for the variety of atomic states agrees in essential details with the direct numerical estimations by finite difference and collocation procedures. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008