Journal of Physical Chemistry A, Vol.106, No.29, 6857-6863, 2002
Potential energy surface and vibrational predissociation dynamics of I-2(B)-Ne
An empirical potential-energy surface is proposed for the excited B electronic state of the 12-Ne complex. The potential is represented as an addition of pairwise interactions. The parameters of the potential are fitted to reproduce the main spectroscopic and dynamical data available over a wide range of 12 vibrational excitations, v = 13-37. The experimental information used in the fitting procedure includes the dissociation energy of the complex, resonance decay lifetimes, and 1, fragment vibrational and rotational distributions. The simulations of the complex vibrational predissociation dynamics required to fit the potential parameters are carried out by means of an exact wave packet method. The fitted potential surface reproduces the available data typically within experimental error, which assesses its reliability, at least in the range of vibrational excitations studied. The predissociation dynamics of I-2(B,v)-Ne is discussed in light of the results.