Calculations, for NH2 using a minimal basis set of SCF atomic orbital, expressed as a linear combination of gaussian orbitals, are optimized by determining the theoretical bond angle (105°) and hydrogen atom orbitals exponent (1.35). After this partial optimization the calculated hyperfine coupling constants are : aH=–22.33; aN= 8.46 G, in excellent agreement with experiment.
T. A. Claxton, Trans. Faraday Soc., 1970, 66, 1537 DOI: 10.1039/TF9706601537
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