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Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

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Electronic structure of the [MgO3]+ cation.

A Ben Houria¹, O Yazidi, N Jaidane

¹Laboratoire de Spectroscopie Atomique Moléculaire et Applications, Département de Physique, Faculté des Sciences de Tunis, Université de Tunis-El Manar, Le Belvédère, 1060 Tunis, Tunisia.

The Journal of Chemical Physics

|January 21, 2012

Summary

Computational chemistry reveals three stable forms of the magnesium trioxide cation [MgO(3)](+), including a cyclic global minimum. These findings aid in understanding atmospheric ion-molecule reactions involving Mg(+) and ozone.

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Area of Science:

Computational chemistry
Quantum mechanics
Atmospheric chemistry

Background:

The magnesium trioxide cation [MgO(3)](+) plays a role in atmospheric ion-molecule reactions.
Understanding its stable structures and electronic states is crucial for atmospheric modeling.

Purpose of the Study:

To accurately calculate the stable isomers and electronic states of [MgO(3)](+).
To investigate the potential energy surfaces relevant to atmospheric reactions.

Main Methods:

Ab initio calculations using large basis sets and configuration interaction methods.
Explicitly correlated coupled cluster method (RCCSD(T)-F12).
Computation of one-dimensional potential energy surface cuts.

Main Results:

Three stable isomers of [MgO(3)](+) were predicted: a cyclic global minimum (c-MgO(3)(+)) and two quasi-linear isomers (l2-MgO(3)(+) and l1-MgO(3)(+)).
Potential energy surfaces for the lowest doublet and quartet electronic states were computed.

Conclusions:

The identified stable isomers provide a structural basis for [MgO(3)](+).
The calculated potential energy surfaces are essential for discussing cation metastability and reaction mechanisms of Mg(+) + O(3).