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Calculated Bond Energies of Gas-Phase, Main-Group Metal Ions with Small Hydrocarbon Radicals

Date

Authors

Petrie, Simon

Publisher

American Chemical Society

Abstract

High-level ab initio calculations, using the CPd-G2thaw and CP-G2 composite computational procedures (combined with spin projection techniques when appropriate), are used to explore the bonding between the metal monocations Na+, Mg+, Al+, K+, and Ca+ and

Keywords

Keywords: Bond energies; Metal ions; Radical ligand; Binding energy; Bond strength (chemical); Chemical bonds; Computational methods; Free radicals; Hydrocarbons; Molecular structure; Positive ions; Physical chemistry

URI

http://hdl.handle.net/1885/74460

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp020433j

Restricted until

2037-12-31

Downloads

File

Description

01_Petrie_Calculated_Bond_Energies_of_2002.pdf (83.53 KB)

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