The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion.
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.
Babikov
Dmitri
D
Chemistry Department, Marquette University, Milwaukee, WI 53201-1881, USA. dmitri.babikov@mu.edu
Mozhayskiy
Vadim A
VA
Krylov
Anna I
AI