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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
Subject(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_
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97137
DOI:10.15278/isms.2017.TE05
Date Available in IDEALS:2017-07-27


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