Calculation of zero field splitting parameters for trimethylenemethane
- 15 February 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (4) , 2256-2259
- https://doi.org/10.1063/1.441387
Abstract
The spin dipole–dipole contribution to the zero field splitting of the 3 A′2ground state of trimethylenemethane has been computed with a b i n i t i o CI wave functions which included selected single and double excitations from the Hartree–Fock configuration. The resulting value of D is 0.020 cm−1. Isotropic and anisotropicproton hyperfine coupling constants were also computed. The difficulty of quantitatively reproducing experimental values for these properties is discussed.Keywords
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