The hypermagnetizability of molecular oxygen

• The hypermagnetizability and the hypermagnetizability anisotropy of the oxygen molecule are computed using cubic response theory applied to multi-configurational self-consistent field wave functions. The effects of basis set, electron correlation, frequency dispersion, zero point vibrational averaging and pure vibrational contributions are discussed. The result for the anisotropy (Δη = + 2.65 a.u. at λ = 632.8 nm), even taking into account possible limitations in the treatment of electron correlation and in the incompleteness of the basis set, maintains a different sign and is more than two orders of magnitude smaller than the experimental values published in the literature. Possible reasons for this large discrepancy are discussed. © 1997 American Institute of Physics.

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NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

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