Computational Study Of Molecular Hydrogen In Zeolite Na-A. II. Density Of Rotational States And Inelastic Neutron Scattering Spectra

Authors

Jennifer A. MacKinnon , '95
J. Eckert
D. F. CokerFollow
Amy Lisa Graves, Swarthmore CollegeFollow

Document Type

Article

Publication Date

6-8-2001

Published In

Journal Of Chemical Physics

Abstract

Part I of this series [J. Chem. Phys. 111, 7599 (1999)] describes a simulation of H(2) adsorbed within zeolite Na-A in which a block Lanczos procedure is used to generate the first several (9) rotational eigenstates of H(2), modeled as a rigid rotor, and equilibrated at a given temperature via Monte Carlo sampling. Here, we show that rotational states are strongly perturbed by the electrostatic fields in the solid. Wave functions and densities of rotational energy states are presented. Simulated neutron spectra are compared with inelastic neutron scattering data. Comparisons are made with IR spectra in which rotational levels may appear due to rovibrational coupling. (C) 2001 American Institute of Physics.

Comments

This work is freely available courtesy of the American Institute of Physics.

Recommended Citation

Jennifer A. MacKinnon , '95 et al. (2001). "Computational Study Of Molecular Hydrogen In Zeolite Na-A. II. Density Of Rotational States And Inelastic Neutron Scattering Spectra". Journal Of Chemical Physics. Volume 114, Issue 22. 10137-10150. DOI: 10.1063/1.1352733
https://works.swarthmore.edu/fac-physics/177