Rotational states of H2, HD, and D2 on graphite

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Rotational states of H2, HD, and D2 on graphite

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Title: Rotational states of H2, HD, and D2 on graphite
Author: Novaco, Anthony D.; Wroblewski, Joseph P.
Abstract: The rotational states of H2, HD, and D2 adsorbed on graphite in the √3 × √3 R30° commensurate phase, were calculated using a product wave function consisting of a rotational part, itself a product of single-molecule rotational wave functions, multiplied by a spatial part which describes the motion of the molecular center of mass. The single-molecule rotational term is written as an expansion in free-rotor basis functions. The spatial part is given by a self-consistent-phonon wave function determined in a previous calculation. The rotational ground state for each species is found to be a nearly pure J=0 state, and the lowest group of excited states, which are essentially J=1 states, are split with an energy separation of about 2.5–2.7 meV. These excited states are separated from the ground state by an average energy which is given approximately by BJ(J+1), where B is the rotational constant of the molecule. Thus the rotational states of hydrogen molecules adsorbed on graphite are, to a good approximation, slightly hindered three-dimensional rotor states.
URI: http://hdl.handle.net/10385/812
Date: 1989-06-01

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