From H-2(+) to the multidimensional potential of the intermolecular interaction Ar.HBr: A canonical approach
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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 ArHBr. 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 ArHBr, 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, ArHBr. Results indicate intrinsic bonding characteristics inherent to both systems.