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- W1981723206 abstract "The spin‐orbit contribution to the zero‐field splitting in methylene is calculated at bond angles of 135° and 180° using the correct microscopic Hamiltonian. The two lowest states of 1A1 symmetry as well as the lowest states of 1,3A2 and 1,3B2 symmetry are considered in the second‐order perturbation treatment. Configuration‐interaction wavefunctions obtained using a double‐zeta‐plus polarization quality basis of contracted Gaussian‐lobe functions are used to describe each state. Spin‐orbit contributions to the splitting parameter, D, of 0.023 and 0.0245 cm−1 are obtained at 135° and 180°, respectively. Configuration interaction is found to reduce the spin‐orbit contribution at 135° by about 50%. Combining these results with the results for the spin‐spin dipole contribution to D gives D=0.807 cm−1 and E=0.049 cm−1 at 135° which is slightly higher than the current experimental value of D=0.76±0.02 cm−1. The increase in the value of the parameter D from 0.807 cm−1 at 135° to 0.934 cm−1 at 180° is observed to come almost entirely from increased spin‐spin contributions at the larger angle." @default.
- W1981723206 created "2016-06-24" @default.
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- W1981723206 date "1974-11-15" @default.
- W1981723206 modified "2023-10-14" @default.
- W1981723206 title "Spin‐orbit contribution to the zero‐field splitting in CH<sub>2</sub>" @default.
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- W1981723206 doi "https://doi.org/10.1063/1.1681679" @default.
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