From H2+ to the multidimensional potential of the intermolecular interaction Ar·HBr: A canonical approach

• Published in: Chemical physics letters Vol. 639; pp. 63 - 66
• Main Authors: Walton, Jay R., Rivera-Rivera, Luis A., Lucchese, Robert R., Bevan, John W.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.10.2015
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2015.08.060

•Multidimensional canonical transformation applied to Ar·HBr.•Generation of the Ar·HBr adiabatic potential from the H2+ canonical potential.•A unified perspective on chemical bonding extended to a specific polyatomic system. 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.