Table 2. Rotational parameters, computed at the MP2/6-31+G(d,p)
level of theory, for all the species depicted in Figure 1.
Ae, Be, Ce are the
equilibrium rotational constants (in MHz), A0,
B0, C0 are vibrationally corrected
rotational constants (in MHz), κ is the Ray’s asymmetry parameter,
ΔJ, ΔK, ΔJK,δJ, δK are the quartic centrifugal
distortion constants (in kHz), χaa, χbb,χcc are the nuclear quadrupole coupling constants (in
MHz), µ is the dipole moment (in Debye), all calculated at
MP2/6-31+G(d,p) level of theory. (The values of parameters were obtained
using Watson’s A-reduced asymmetric top Hamiltonian in
Ir representation).