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Model Chemistry Methods for Molecular Dications: The Magnesium Dication Affinity Scale

Petrie, Simon

Description

High-level ab initio calculations, including the recently formulated CP-dG2thaw methodology, are used to explore the bonding between Mg2+ and a representative assembly of small inorganic and organic molecules. Assessment of existing and novel computational techniques shows that both Mg 2s and 2p electron correlation, and correction for basis set superposition error (BSSE), have a significant influence on calculated magnesium dication affinity (MgDA) values. These two effects are opposed, so...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/74462
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp025661s

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