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The hypermagnetizability of molecular oxygen
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1997 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 106, no 20, 8552-8563 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
1997. Vol. 106, no 20, 8552-8563 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198843Scopus ID: 2-s2.0-0001691558OAI: oai:DiVA.org:kth-198843DiVA: diva2:1058700
Note

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