Fig. 1.

Example potential energies (upper) and couplings (lower) from the LCAO model, for Mn+H with the Mn+(a7S) core in the 7Σ+ symmetry (left), and Ti+H with the Ti+(a4F) core in the 4Σ− symmetry (right). A selected subset of states are labeled in the upper panels, and, for the covalent states, only the label of the target Mn or Ti atom is given; i.e. a hydrogen atom in its ground state is implied. Couplings H1j at avoided crossings are plotted against the crossing distance Rc, and results are shown for the adiabatic and diabatic representations, with the values adopted in the circled calculations.
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