Lawrence Berkeley National Laboratory
From H2+ to the multidimensional potential of the intermolecular interaction Ar·HBr: A canonical approach
- Author(s): Walton, JR
- Rivera-Rivera, LA
- Lucchese, RR
- Bevan, JW
- et al.
Published Web Locationhttps://doi.org/10.1016/j.cplett.2015.08.060
© 2015 Elsevier B.V. All rights reserved. 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.