A GENERAL TRANSFORMATION TO CANONICAL FORM FOR POTENTIALS IN PAIRWISE INTERMOLECULAR INTERACTIONS

Rivera-Rivera, Luis A.

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https://hdl.handle.net/2142/79352 Copy

Description

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.

Issue Date

24-Jun-15

Keyword(s)

Non-covalent interactions

Date of Ingest

2016-01-05T20:06:54Z

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

English

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http://hdl.handle.net/2142/79352

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