The high-level ab initio potential energy surface (PES)
for NeCl2 in the ground electronic state predicts the energy
minimum in the linear geometry (L-well) to be slightly deeper than that
in the T-shaped geometry (T-well).
The experimental D0 and R0 values are reproduced
within uncertainties of measurements by both adding the calculated
perturbation of the Ne-Cl interactions due to intramolecular forces
in Cl2 to empirical NeCl potentials, and by linearly
extrapolating or simply scaling the ab initio PES.
These procedures lead to equal or even reversed relative depths of the two
wells, in accord with both predictions of an atom-atom model
using equivalently accurate ab initio NeCl potentials and
variation of the ab initio PES with increasing accuracy of calculations.
The D0 value for the L-well is predicted to be less than that
for the T-well by 2.4 to 5.2 cm-1 for different scaling schemes.
The calculated lowest energy rovibrational states
associated with each of two conformers show negligible mutual influence,
while the effect of the L-well on the rovibrational
wave functions for the next vibrational states associated with the T-well
is found to be rather important. Microwave spectra are predicted
for each PES obtained, and include portions originating from the L-well.
The calculated scattering cross
section reproduces well the experimental data
and is found to be significantly contributed by the L-well.