A potential energy surface is constructed for the ground electronic state of cyclic- based on three-dimensional spline interpolation of ab initio points. The vibrational states of this molecular ion are calculated in the range up to using hyperspherical coordinates and the coupled-channel (sector-adiabatic) approach. All the vibrational states are analyzed and assigned. The Franck-Condon overlaps of these states with the vibrational states of the neutral are calculated to predict the photoelectron spectrum of cyclic-. Peak intensities are governed by the nodal structure of the vibrational wave functions and reflect the large geometric phase effect predicted for cyclic-. Experimental validation may shed light on the existence of this elusive molecule and confirm the magnitude of the geometric phase effect.
The photoelectron spectrum of elusive cyclic- and characterization of the potential energy surface and vibrational states of the ion
Dmitri Babikov, Vadim A. Mozhayskiy, Anna I. Krylov; The photoelectron spectrum of elusive cyclic- and characterization of the potential energy surface and vibrational states of the ion. J. Chem. Phys. 28 August 2006; 125 (8): 084306. https://doi.org/10.1063/1.2335437
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