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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dc.contributor.author Novaco, Anthony D.
dc.contributor.author Wroblewski, Joseph P.
dc.date.accessioned 2011-03-14T14:22:55Z
dc.date.available 2011-03-14T14:22:55Z
dc.date.issued 1989-06-01
dc.identifier.citation Novaco, A. D. and J. P. Wroblewski. "Rotational states of H2, HD, and D2 on graphite." Physical Review B 39 (16): 11364-11371. en_US
dc.identifier.uri http://hdl.handle.net/10385/812
dc.description.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. en_US
dc.publisher Physical Review B en_US
dc.title Rotational states of H2, HD, and D2 on graphite en_US
dc.type Article en_US

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