Effect of Spin—Orbit Interactions on the Zero-Field Splitting of the NH Radical

We have calculated the spin—orbit contributions to the zero-field splitting of the NH radical and found them to be 0.496 cm−1. As this value is over 25% of the experimental ZFS, we conclude that it is not permissible to neglect spin—orbit contributions when calculating ZFS parameters.

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Published in:The Journal of chemical physics 1966-08, Vol.45 (3), p.767-773
Main Authors: McIver, James W., Hameka, Hendrik F.
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Language:English
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description We have calculated the spin—orbit contributions to the zero-field splitting of the NH radical and found them to be 0.496 cm−1. As this value is over 25% of the experimental ZFS, we conclude that it is not permissible to neglect spin—orbit contributions when calculating ZFS parameters.
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title Effect of Spin—Orbit Interactions on the Zero-Field Splitting of the NH Radical
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