Skip navigation
Skip navigation

Magnesium- and calcium- containing molecular dications: a high level theoretical study

Petrie, Simon; Radom, Leo


High-level ab initio quantum chemical calculations, using the GAUSSIAN-2 (G2), G2(MP2), and G2(QCI) procedures, are reported for the species MX2+ (M = Mg and Ca; X = NH3, H2O, HF, PH3, H2S, HC1, CO, and N2). In most instances, these molecular dications are predicted to be thermodynamically stable with respect to the lowest energy dissociation products. For M(CO)2+, the two linear geometries MCO2+ and MOC2+ are both found to represent strongly bound equilibrium structures, with the MCO2+ isomer...[Show more]

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
Source: International Journal of Mass Spectrometry


File Description SizeFormat Image
01_Petrie_Magnesium-_and_calcium-_1999.pdf136.72 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator