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Magnetic susceptibilities of acetylene and ethylene using frost-model wavefunctions withp-type Gaussians

Abstract

There are degeneracy problems involved in the calculation of magnetic susceptibilities from Frost model wavefunctions built up from mixeds- andp-type Gaussians. Various methods are suggested to alleviate the difficulties and they are used to compute the susceptibilities of C2H2 and C2H4.

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Yoffe, J.A. Magnetic susceptibilities of acetylene and ethylene using frost-model wavefunctions withp-type Gaussians. Theoret. Chim. Acta 51, 97–106 (1979). https://doi.org/10.1007/BF00554094

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Key words

  • Magnetic susceptibilities
  • Frost model
  • p-type Gaussians