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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
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Description
Title: | A global model for long-range interaction `damping functions' |
Author(s): | Myatt, Philip Thomas |
Contributor(s): | Le Roy, Robert J.; McCourt, Frederick R. W. |
Subject(s): | Fundamental physics |
Abstract: | In recent years, `damping functions', which characterize the weakening of inverse-power-sum long-range interatomic interaction energies with increasing electron overlap, have become an increasing important component of models for diatomic molecule interaction potentials.\footnote{R.J.\ Le~Roy, C. C. Haugen, J. Tao and Hui Li, {\it Mol.\ Phys.}\ {\bf 109},435 (2011).} However, a key feature of models for damping functions, their portability, has received little scrutiny. The present work set out to examine all available {\it ab initio} induction and dispersion damping function data\footnote{P.J. Knowles and W.J. Meath,{\it J.\ Mol.\ Phys.}\ {\bf 60}, 1143 (1987) R.J. Wheatley and W.J. Meath,{\it J.\ Mol.\ Phys.}\ {\bf 80}, 25 (1993) R.J. Wheatley and W.J. Meath {\it J.\ Chem.\ Phys.}\ {\bf 179}, 341 (1994) R.J. Wheatley and W.J. Meath,{\it J.\ Chem.\ Phys.}\ {\bf 203}, 209 (1996).} and to attempt to devise a `global' scheme for diatomic molecule damping functions. It appears that while neutral (H, He, Li, and Ne, homonuclear and mixed) and anion (H$^-$ with H, He and Li) species obey (approximately) one common rule, proton plus neutral (H$^+$ with H, He and Li) and non-proton-cation plus neutral systems (He$^+$ and Li$^+$ with H, He and Li), must each be treated separately. However, for all three cases, a version of the Douketis-Scoles-Thakkar\footnote{C. Douketis,G. Scoles, S. Marchetti, M. Zen and A. J. Thakkar, {\it J.\ Chem.\ Phys.}\ {\bf 76}, 3057 (1982).} (ionization potential)$^{\rm power}$ factor is a key scaling parameter. |
Issue Date: | 2016-06-24 |
Publisher: | International Symposium on Molecular Spectroscopy |
Genre: | Conference Paper / Presentation |
Type: | Text |
Language: | En |
URI: | http://hdl.handle.net/2142/91282 |
Rights Information: | Copyright 2016 by the authors |
Date Available in IDEALS: | 2017-01-26 |