Atomic properties from electronic structure: X 1Σ+ CaF+

Coy, Stephen

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https://hdl.handle.net/2142/97137 Copy

Description

Title

Atomic properties from electronic structure: X 1Σ+ CaF+

Author(s)

Coy, Stephen

Contributor(s)

• Wong, Bryan M.
• Field, Robert W.
• Barnum, Timothy J.
• Grimes, David

Issue Date

2017-06-20

Keyword(s)

Fundamental interest

Abstract

begin{itemize}_x000d_ item underline{Purpose}: Compare methods of obtaining atoms-in-molecules properties from _x000d_ electronic structure calculations and spectroscopy._x000d_ item underline{Spectroscopic connection}: Rydberg penetrating states and shape resonances see the atoms, non-penetrating states see molecules. Clusters see both._x000d_ item underline{Scope}: Ca and F in CaF+, and by extension, Ca and F in other bonded and non-bonded environments._x000d_ item underline{Converting molecular properties to atomic models}:_x000d_ begin{enumerate}_x000d_ item Two point-localized models_x000d_ begin{itemize}_x000d_ item dipole induction model with integer ionic charges_x000d_ item Hirshfeld local multipole model_x000d_ end{itemize}_x000d_ end{enumerate}_x000d_ item underline{Data used}:_x000d_ begin{enumerate}_x000d_ item CCSD and CCSD(T) ab-initio calculations._x000d_ item Experimental values of $Q_1^2 - eQ_2$, and of dipole polarizability_x000d_ end{enumerate}_x000d_ item underline{Result}:_x000d_ begin{enumerate}_x000d_ item Hirshfeld model connects long range multipole potential to atomic properties, and matches multipoles._x000d_ item Traditional dipole induction matches calc'd $Q_1, Q_2$, expt'l $Q_1^2-eQ_2$, sensible atomic polarizabilities._x000d_ end{enumerate}_x000d_ _x000d_ end{itemize}_x000d_

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/97137

DOI

https://doi.org/10.15278/isms.2017.TE05

Copyright and License Information

Copyright 2017 Stephen Coy

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