Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N2, P2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed Slater type basis...

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