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Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS
Potential energy
curves (PECs) were calculated for 21 and 18 electronic
states of NdO and NdS molecules, respectively. In each case, static
electron correlation effects were described by incomplete model space
multiconfiguration self-consistent field wave functions based on an
active space that included the most important valence orbitals. Dynamic
electron correlation was included by the multireference second-order
generalized Van Vleck perturbation theory method. Scalar-relativistic
contributions were included by the effective core potential approach,
using def2-TZVPP basis sets. Spin-dependent relativistic corrections
were determined to be small and negligible for the Nd atom and so
were not included in the calculations. The 21 and 18 electronic states
of NdO and NdS were predicted to be in the excitation energy range
of ∼3.2 and ∼2.7 eV, respectively. The ground electronic
states of NdO and NdS were determined as 15H (6s4fσ4fϕ4fδ) and 15H (4fϕ4fπ4fπ6s), with spectroscopic constants: bond length Re = 1.780 and 2.325 Å, and harmonic frequency ωe = 891 and 538 cm–1, respectively