Structure and Interaction Energies of the Ar...Cl2 Complex. Application of the First-Order Intermolecular Potentials

A.A. Buchachenko, N.F. Stepanov

Chem.Phys.Lett., v. 261(4-5), p. 591-596 (1996)

ABSTRACT. The first-order intermolecular perturbation theory developed in the frame of diatomics-in-molecule approach is used to calculate the potential energy surfaces of the Ar...Cl2 complex in the states which correlate with the X0g+ and B0u+ states of Cl2 fragment. Accurate vibrational calculations performed directly with these surfaces reveal close agreement with available spectroscopic data.

Laboratory of Molecular Structure and Quantum Mechanics