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Title:A GENERAL TRANSFORMATION TO CANONICAL FORM FOR POTENTIALS IN PAIRWISE INTERMOLECULAR INTERACTIONS
Author(s):Rivera-Rivera, Luis A.
Contributor(s):Bevan, John W.; Lucchese, Robert R.; Walton, Jay R.
Subject(s):Non-covalent interactions
Abstract:A generalized formulation of explicit transformations is introduced to investigate the concept of a canonical potential in both fundamental chemical and intermolecular bonding. Different classes of representative ground electronic state pairwise interatomic interactions are referenced to a single canonical potential illustrating application of explicit transformations. Specifically, accurately determined potentials of the diatomic molecules $text{H}_{text{2}}$, $text{H}_{text{2}}^{text{+}}$, HF, LiH, argon dimer, and one-dimensional dissociative coordinates in Ar-HBr, OC-HF, and $text{OC-Cl}_{text{2}}$ are investigated throughout their bound potentials. The advantages of the current formulation for accurately evaluating equilibrium dissociation energies and a fundamentally different unified perspective on nature of intermolecular interactions will be emphasized. In particular, this canonical approach has relevance to previous assertions that textit{there is no very fundamental distinction between van der Waals bonding and covalent bonding} or for that matter hydrogen and halogen bonds.
Issue Date:24-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79352
Date Available in IDEALS:2016-01-05


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