Abstract
The NO 2X 2A 1 state is in investigated using ab initio multireference single and double excitation configuration interaction (MRSD-CI). The 14N and 17O hyperfine tensor components are in very good agreement with the corresponding experimental values. The MRSD-CI results show that although the two 17O centers are spatially equivalent they are magnetically inequivalent. The difference in resonance field positions between the two 17O centers, Δ, is derived. This computed Δ, from the MRSD-CI wavefunction, reproduces the previously unexplained experimental differences. The orientation of the hyperfine tensor principal axes are in excellent agreement with those obtained from EPR experiments.
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