MRSD-CI studies of the X3Δ VCH hyperfine tensors

The electronic structure and hyperfine tensors (51V, 13C, 1H) of the recently reported X3Δ VCH triatomic are investigated using ab initio multi-reference single and double excitation configuration interaction. The dominant electronic configuration for this ground state is 9σ↑3π41δ↑, which is isoelectronic with X3Δ 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.