Chemical Physics Letters, Vol.639, 63-66, 2015
From H-2(+) to the multidimensional potential of the intermolecular interaction Ar.HBr: A canonical approach
A proof-of-concept for the accurate generation of multidimensional intermolecular interaction potentials is demonstrated. The basis for evaluating this application is the available very accurate 3-D morphed potential of Ar HBr. Starting from the well-defined potential of the simplest molecule, the diatomic H-2(+), a recently developed 1-D canonical potential is used with selected 2-D polyatomic data to generate the adiabatic intermolecular interaction potential in Ar HBr, with HBr in the vibrational ground state. This represents the first application of canonical transformations to a higher vibrationally dimensional molecular system, in this case, Ar HBr. Results indicate intrinsic bonding characteristics inherent to both systems. (C) 2015 Elsevier B.V. All rights reserved.