CASSCF/CI calculations for first row transition metal hydrides: The TiH (4Φ), VH (5Δ), CrH (6Σ+), MnH (7Σ+), FeH (4,6Δ), and NiH (2Δ) states

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Abstract
By consideration of atomic coupling arguments and interaction of 4s23dn and 4s13dn+1 derived terms, the ground states of the transition metal hydrides are predicted to be TiH (4Φ), VH (5Δ), CrH (6Σ+), MnH (7Σ+), FeH (4Δ), CoH (3Φ), and NiH (2Δ). All of these systems have been studied by a CASSCF/CI(SD) procedure with the exception of CoH. The calculated parameters derived from the CASSCF/CI(SD) potential curves are in good agreement with the experimental values where known (no information exists for TiH and VH). Inclusion of atomic correlation leads to significantly better agreement with experiment particularly for Re. These improvements are related to a more balanced description of the atomic states in the correlated wave functions.

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