Jump to main content
Jump to site search

Issue 22, 2015
Previous Article Next Article

A general transformation to canonical form for potentials in pairwise interatomic interactions

Author affiliations

Abstract

A generalized formulation of explicit force-based 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 chosen canonical potential illustrating application of such transformations. Specifically, accurately determined potentials of the diatomic molecules H2, H2+, HF, LiH, argon dimer, and one-dimensional dissociative coordinates in Ar–HBr, OC–HF, and OC–Cl2 are investigated throughout their bound potentials. 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 significance to previous assertions that there is no very fundamental distinction between van der Waals bonding and covalent bonding or for that matter hydrogen and halogen bonds.

Graphical abstract: A general transformation to canonical form for potentials in pairwise interatomic interactions

Back to tab navigation

Publication details

The article was received on 16 Mar 2015, accepted on 06 May 2015 and first published on 07 May 2015


Article type: Paper
DOI: 10.1039/C5CP01543J
Author version
available:
Download author version (PDF)
Phys. Chem. Chem. Phys., 2015,17, 14805-14810

  •   Request permissions

    A general transformation to canonical form for potentials in pairwise interatomic interactions

    J. R. Walton, L. A. Rivera-Rivera, R. R. Lucchese and J. W. Bevan, Phys. Chem. Chem. Phys., 2015, 17, 14805
    DOI: 10.1039/C5CP01543J

Search articles by author

Spotlight

Advertisements