Abstract
The electronic structure and hyperfine tensors ( 51V, 13C, 1H) of the recently reported X 3Δ VCH triatomic are investigated using ab initio multi-reference single and double excitation configuration interaction. The dominant electronic configuration for this ground state is 9 σ↑3 π 41 δ↑, which is isoelectronic with X 3Δ VN. The magnitudes of the hyperfine tensor components are investigated as a function of the number of reference configurations and of the number of double excitations included in the CI wavefunction. The relationship between the hyperfine tensor components and the molecular structure and bonding are also discussed.
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