QUADRUPOLE HYPERFINE SPLITTINGS IN MOLECULES WITH INTERNAL ROTATION
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Date
1968
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Ohio State University
Abstract
So far, the influence of the internal rotation on the quadrupole hyperfine splittings was not explicitly examined. This effect should vanish for symmetrical internal rotors according to symmetry considerations. However, it should be present for asymmetric internal rotors. The nitro group constitute a simple example. The rotation-internal rotation energy in this case can be rigorously expressed in a product of symmetrized rotational and trigonometric wave functions and numerically diagonalized. The quadrupole interaction energy which is composed of a constant term and a term explicitly depending on the internal rotation angle is calculated in the same set of basis functions and transformed to the energy eigenbasis. The diagonal elements give the first order perturbation contributions which adequately account for the quadrupole hfs of a nitrogen nucleus. The results are compared with those for the rigid rotor.
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Author Institution: Physical Chemistry Laboratory, E T H, Z\""{u}rich