Document Type
Article
Publication Date
10-22-1999
Published In
Journal Of Chemical Physics
Abstract
We simulate H-2 adsorbed within zeolite Na-A. We use a block Lanczos procedure to generate the first several (9) rotational eigenstates of the molecule, which is modeled as a rigid, quantum rotor with an anisotropic polarizability and quadrupole moment. The rotor interacts with Na cations and O anions; interaction parameters are chosen semiempirically and the truncation of electrostatic fields is handled with a switching function. A Monte Carlo proceedure is used to sample a set of states based on the canonical distribution. Potential energy surfaces, favorable adsorbtion sites, and distributions of barriers to rotation are analyzed. Separation factors for ortho-parahydrogen are calculated; at low temperatures, these are controlled by the ease of rotational tunneling through barriers. (C) 1999 American Institute of Physics.
Recommended Citation
Cherry-Rose K. Anderson , '95 et al.
(1999).
"Computational Study Of Molecular Hydrogen In Zeolite Na-A. I. Potential Energy Surfaces And Thermodynamic Separation Factors For Ortho And Para Hydrogen".
Journal Of Chemical Physics.
Volume 111,
Issue 16.
7599-7613.
DOI: 10.1063/1.480104
https://works.swarthmore.edu/fac-physics/178
Comments
This work is freely available courtesy of the American Institute of Physics.