Differentiation of the ground vibrational and global minimum structures in the Ar:HBr intermolecular complex
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The method of morphing an ab initio potential to represent weakly interacting molecular complexes to three dimensions was extended to include the coupling of intramolecular and intermolecular modes in an atom-diatom system. The method was applied to the three-dimensional structure of the potential energy surface (PES). The computation of the rovibrational dynamics of the complex indicated a hydrogen-bound structure for ground rovibrational state. The distinction between the minimum in a PES and the vibrationally averaged structure of the ground state was found. The global minimum of the morphed potential was observed to have Van der Waals structure having energy lower than the local minimum of a hydrogen bound structure.
author list (cited authors)
Castillo-Chará, J., Lucchese, R. R., & Bevan, J. W.