The hyperfine coupling constants for NH+3 are calculated to be aN= 10.57, aH=–22.65 G using the ab initio UHF method after spin annihilation of the quartet spin state and optimization of the NH bond length and hydrogen atom orbital exponent. It is calculated that the effect of the out-of-plane zero-point energy vibration modifies the hyperfine coupling constants to aN= 16.92, aH=–20.02 G.
T. A. Claxton and N. A. Smith, Trans. Faraday Soc., 1970, 66, 1825 DOI: 10.1039/TF9706601825
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