Photoelectron spectrum of elusive cyclic-N3 and characterization of potential energy surface and vibrational states of the ion

D. Babikov, V. A. Mozhayskiy, and A. I. Krylov
J. Chem. Phys. 125, 084306 (2006)

An accurate potential energy surface is constructed for the ground electronic state of based on three-dimensional spline interpolation of ab initio points. The vibrational states of this molecular ion are calculated in the range up to 14500 cm-1 using hyper-spherical 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 neutral are calculated and used to predict the photoelectron spectrum of this molecule. Intensities of the spectral peaks are governed by the nodal structure of the vibrational wave functions and reflect the large geometric phase effect predicted for. Experimental validation may finally shed light on existence of this elusive molecule and confirm the magnitude of the geometric phase effect.

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