QUANTUM CALCULATION OF VIBRATIONAL-STATES IN THE ANILINE ARGON VANDERWAALS CLUSTER

Theoretical calculations of vibrational intermolecular states of the aniline-argon van der Waals complex for J = 0 are reported. A fully-quantum method (LCHOP) was used in order to describe the van der Waals cluster. Results in the first two electronic states S0 (X1A1) and S1 (A B-1(2)) are presented; in the S1 state a comparison with available experimental data is made. We introduce an additive repulsive interaction between N and Ar in the S1 state in order to account for the spectral features observed in larger clusters. Several parametrizations of this term in the potential are discussed with a view to applications to semiclassical simulation of the spectra of the larger An-Ar(n) clusters.