A simulation of the adsorption of molecular hydrogen in zeolites was studied by MonteCarlo sampling. The rotational energy states were found to be strongly perturbed by electrostatic fields. The delocalization of the rotational wave function in typical adsorption locations was estimated. Rotational orbitals, energies, and simulated neutron scattering spectra formed the basis of the observations.
|Number of pages||14|
|Journal||Journal of Chemical Physics|
|State||Published - Jun 8 2001|