Lawrence Berkeley National Laboratory

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 H2+, 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.