Energy diagram of the different dissociation limits of cation. The energy reference is the trans- energy minimum. The relative energy position of the isomers and designation are from Ref. 17. The energies of the tetratomic electronic excited states are from Ref. 21. The excited and ionization energies of the mono-, di-, and triatomics species are taken from Refs. 30 and 31.
One dimensional cut of the 6D-PES of the ground electronic state of trans- along the central NO stretching coordinate . These curves are calculated at the cc-pVQZ/CASSCF, aug-cc-pVQZ/CASSCF, and aug-cc-pVQZ/CASSCF/MRCI levels of theory. The other coordinates are , , in-plane angles , and out-of-plane torsional angle . These curves are given in energy with respect to the trans- minimum.
Aug-cc-pVQZ/CASSCF potential energy curves of the lowest state of vs the ONO angle for different NO distances: , 2.49, and 2.55 bohr.
Potential energy curves of the electronic states of trans- along the external ON distance [ in (a)], along the central stretch coordinate [ in (b)], and along the OO distance [ in (c)]. When not varied, the in-plane angles are set to and the internuclear distances are set to , , and . These curves are given in energy with respect to the trans- minimum. See text for more details.
Potential energy curves of the electronic states of by bending symmetrically both in-plane angles for trans configuration (left side) and along the angle (right side). varies from 180° up to 80° and varies from 0° to 90°. , , and , in bohr. These curves are given in energy with respect to the trans- minimum.
Potential energy curves of electronic states of vs the internal coordinate [in (a)] and along the coordinate [in (b)]. These curves are given in energy with respect to the trans- minimum. See text for more details.
Equilibrium geometry and relative energy (, in eV) of isomers trans- and . The distances are in Å and the angles are in degree.
Characteristics of the lowest potential minima of deduced from Fig. 5(a), including their minimal distances (, in bohr) and vertical excitation energies (, in eV) and dominant electronic configuration. The reference energy is the ground state of the trans- isomer.
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