Cyclic-N3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection.
A sophisticated adiabatic ground electronic state potential energy surface for a pure nitrogen ring (cyclic-N3) molecule is constructed based on extensive high-level ab initio calculations and accurate three-dimensional spline representation. Most of the important features of the potential energy surface are presented using various reduced dimensionality slices in internal hyperspherical coordinates as well as full dimensional isoenergy surfaces. Very significant geometric phase effects are predicted in the spectra of rotational-vibrational states of cyclic-N3.
Babikov
Dmitri
D
Chemistry Department, Marquette University, Wehr Chemistry Building, Milwaukee, Wisconsin 53201-1881, USA.
Zhang
Peng
P
Morokuma
Keiji
K