ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Computational study of molecular hydrogen in zeolite Na–A. II. Density of rotational states and inelastic neutron scattering spectra (2001)

MacKinnon, Jennifer A.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 114 (2001), S. 10137-10150

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Part I of this series [J. Chem. Phys. 111, 7599 (1999)] describes a simulation of H2 adsorbed within zeolite Na–A in which a block Lanczos procedure is used to generate the first several (9) rotational eigenstates of H2, 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. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1352733

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit