Computed minimal-energy-path curves along the C–Xe coordinate for the low-lying states of : states (filled circles), states (open circles), and states (crosses) ( group notation is used).
Computed PES for the ground state of as a function of the C–Xe distance and the angle for fixed at .
Cuts of the PES for the ground state of along the umbrella angle calculated at various C–Xe distances between and .
Cuts of the PESs for the and states of along the umbrella angle calculated at four representative C–Xe distances.
Computed potential energy curves along the C–Xe coordinate for the excited states of relevant to the -band photodissociation: , states (filled circles) and , , (open circles). Dashed vertical lines indicate the classical FC region.
Technical details of the LSC-SO-CI calculations in symmetry at . designates the total number of generated SAFs, is the number of selected SAFs, and refer to the number of reference configurations and roots treated, respectively. The numbers of selected SAFs are given for and .
Vertical excitation energies , excitation energies , dissociation energies , and vibrational frequency (all values are in ) for the low-lying states of . The vertical excitation energies are calculated at the equilibrium geometry of the ground state: , , and .
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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