Computed potential energy curves along the coordinate for the low-lying states of : states, filled circles; states, open circles; states, pluses ( group notation is used).
Calculated potential energy curves for the low-lying states of relevant to the -band photodissociation: states, filled circles and states, open circles (in notation). Dashed vertical lines indicate the classical Franck-Condon region.
Calculated potential energy curves for the ground state and the , , and states of as functions of the umbrella angle at the equilibrium geometry of the ground state.
Potential energy curves for the ground state as functions of the umbrella angle calculated at various distances between and .
Potential energy curves for the and states of the molecule as functions of the umbrella angle calculated at four C–I distances.
Technical details of the LCS-SO-CI calculations in symmetry at . The numbers of selected SAFs are given for and . SAFTOT designates the total number of generated, SAFSEL the number of selected SAFs, and refer to the number of reference configurations and roots treated, respectively.
Vertical excitation energies for the low-lying states of in comparison with the other theoretical and experimental data. The vertical excitation energies are calculated at the equilibrium geometry of the ground state: , . The minimal excitation energies ( values) are given for the and states (see text).
Composition of the lowest and states of ( double group notation; in , these states correspond to and 1, respectively) at various bond distances (in ) and relaxed ground state geometry.
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