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Göteborgs universitets publikationer

Roto-translational Raman spectra of pairs of hydrogen molecules from first principles

Författare och institution:
Magnus Gustafsson (Institutionen för kemi); Lothar Frommhold (-); Xiaoping Li (-); K.L.C. Hunt (-)
Publicerad i:
J. Chem. Phys., 130 s. 164314
Artikel, refereegranskad vetenskaplig
Sammanfattning (abstract):
We calculate the collision-induced, roto-translational, polarized, and depolarized Raman spectra of pairs of H2 molecules. The Schrödinger equation of H2–H2 scattering in the presence of a weak radiation field is integrated in the close-coupled scheme. This permits the accounting for the anisotropy of the intermolecular potential energy surface and thereby it includes mixing of polarizability components. The static polarizability invariants, trace and anisotropy, of two interacting H2 molecules were obtained elsewhere [Li et al., J. Chem. Phys. 126, 214302 (2007)] from first principles. Here we report the associated spherical tensor components which, along with the potential surface, are input in the calculation of the supramolecular Raman spectra. Special attention is paid to the interferences in the wings of the rotational S0(0) and S0(1) lines of the H2 molecule. The calculated Raman pair spectra show reasonable consistency with existing measurements of the polarized and depolarized Raman spectra of pairs of H2 molecules.
Ämne (baseras på Högskoleverkets indelning av forskningsämnen):
Fysik ->
Atom- och molekylfysik och optik ->
Kemi ->
Fysikalisk kemi ->
ab initio calculations, hydrogen, polarisability, potential energy surfaces, Raman spectra, rotational states, Schrodinger equation, translational states
Postens nummer:
Posten skapad:
2009-05-04 14:23
Posten ändrad:
2009-07-28 11:01

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