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Calculations of magnetic properties. V. Electron-correlated hypermagnetizabilities (Cotton–Mouton effect) for H2, N2, HF, and CO

J. Chem. Phys. 101, 424 (1994); doi:10.1063/1.468151

Issue Date: 1 July 1994

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Slawomir M. Cybulski and David M. Bishop
Department of Chemistry, University of Ottawa, Ottawa, Canada K1N 6N5
Calculations of the hypermagnetizabilities (eta) at the self-consistent-field (SCF) and second-order Møller–Plesset perturbation theory (MP2) levels of theory are reported for H2, N2, HF, and CO. Electron correlation is found to be unimportant for H2, but very important for the other three molecules. The individual components of eta are more affected by correlation effects than the hypermagnetizability anisotropy (Deltaeta) which mediates the birefringence of a material in the presence of a magnetic field (the Cotton–Mouton effect). The zero-point-vibrational averaging, pure vibrational corrections, and frequency dependence are important for the individual components, but are less important for Deltaeta due to cancellation between the various contributions. Excellent agreement is found with the previous theoretical results for H2, but only fair agreement with the experimental results for N2 and CO. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 10 January 1994; accepted 21 March 1994
Permalink: http://link.aip.org/link/?JCPSA6/101/424/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • YEAR: 1994

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0021-9606 (print)   1089-7690 (online)
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