Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2335437
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A potential energy surface is constructed for the ground X (1)A(1) electronic state of cyclic-N-3(+) based on three-dimensional spline interpolation of ab initio points. The vibrational states of this molecular ion are calculated in the range up to 14 500 cm(-1) 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-N-3. Peak intensities are governed by the nodal structure of the vibrational wave functions and reflect the large geometric phase effect predicted for cyclic-N-3. Experimental validation may shed light on the existence of this elusive molecule and confirm the magnitude of the geometric phase effect. (c) 2006 American Institute of Physics.
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