Coordinates used to define dimer geometries. (a) Length of , center-of-mass separation, angles of NNO-vectors ( and ) with respect to ( and ), and torsional angle from to around . (b) Directional angles (with tilde) used to define con- and disrotatory coordinates [Eq. (3)] for planar structures.
Structures corresponding to minima on 3ZaP PES (see text and Tables I and II).
CCSD(T) energies of eight stationary points on the 3ZaP IMLS surface calculated with (a) larger bases and (b) larger bases with CP-corrections.
Energies of eight stationary points on the 3ZaP IMLS surface: AVDZ, AVTZ, and AVQZ results with and without CP-correction are presented for the standard CCSD(T) method (CCSD(T)-F12b/CBS energies are shown for comparison).
Energies of eight stationary points on the 3ZaP IMLS surface: (a) CCSD(T)-F12b energies are compared for VDZ, AVDZ, VTZ, AVTZ, AVQZ, and CBS (see text). (b) Basis set errors for and -F12 bases.
Contour plot of F12b PES and disrotatory coordinate [with minimization of conrotatory coordinate , see text and Eq. (3)]. Structures corresponding to six stationary points are shown at the bottom.
Probability density plots for torsional states [(a)–(h)]. No strong coupling to other modes is observed. The contour interval is 0.4 and the smallest (outermost) contour is 0.4.
Probability density plots for the geared states [(a)–(c)]. Geared states with more quanta show evidence of coupling. The contour interval is 0.5 and the smallest (outermost) contour is 0.5.
The vdW-stretch fundamental state (top two panels) and the antigeared fundamental state (bottom two panels) are plotted showing the coupling between the two modes. The contour interval is 0.5 and the smallest (outermost) contour is 0.5.
The vdW-stretch and geared combination state (0110) showing coupling between the two modes. The contour interval is 0.5 and the smallest (outermost) contour is 0.5.
Geometric parameters for isomers of NNO dimer located on IMLS fitted PES (CCSD(T)/3ZaP). Distances are in angstroms and angles are in degrees.
Ab initio energies for isomers on the 3ZaP PES (see Fig. 2).
Explicitly correlated CCSD(T)-F12b calculations of well depth.
Explicitly correlated CCSD(T)-F12b calculations for isomeric minima and TSs located along disrotatory coordinate on the fitted 3ZaP/IMLS PES.
Energies and geometric parameters for isomers of dimer located on IMLS fitted PES (CCSD(T)-F12b/VTZ-F12).
The lowest vibrational levels (in ) of for each irrep relative to the ZPE of . The quantum numbers (torsion), (geared bend), (vdW-stretch), and (antigeared bend) are for the four intermolecular modes.
rotational levels (in ) of for vibrational states below . Rotational constants are determined from the levels (see text).
Rotational constants (in ) of for the three lowest vibrational states obtained by fitting to computed levels up to .
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