A Unified Perspective On The Nature Of Pairwise Interatomic Interactions From Ar2 To Carbon Monoxide.

Bevan, John W.

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https://hdl.handle.net/2142/50855 Copy

Description

Title

A Unified Perspective On The Nature Of Pairwise Interatomic Interactions From Ar2 To Carbon Monoxide.

Author(s)

Bevan, John W.

Contributor(s)

• Walton, Jay R.
• Lucchese, Robert R.
• McElmurry, Blake A.
• Rivera-Rivera, Luis A.
• Rosales, Charles K.

Issue Date

2014-06-20

Keyword(s)

Clusters/Complexes

Date of Ingest

2014-09-17T16:55:11Z

Abstract

A method is developed that gives a unified perspective on the nature of a wide range of pairwise interatomic interactions. The approach is applied to the diatomic molecules CO, H$_{2}$$^{+}$, H$_{2}$, HF, LiH, Li$_{2}$, O$_{2}$, and Ar$_{2}$, and one-dimensional cuts through the potentials of OC-HBr, OC-HF, OC-HCCH, OC-HCN, OC-HCl, OC-HI, OC-BrCl, and OC-Cl$_{2}$. Systems selected for investigation illustrate different bound categories varying from van der Waals, halogen bonded, hydrogen bonded to strongly bound covalently bound carbon monoxide with binding energies varying over almost three orders of magnitude, from 99.3 \wn to 90683 \wn. Accurate semi-empirically determined Rydberg-Klein-Rees or morphed interatomic potentials are used in transformations for this wide range of species to a reduced potential demonstrating commonality in their fundamental nature.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

English

Permalink

http://hdl.handle.net/2142/50855

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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