The nuclear structure and related properties of some low-lying isomers of free-space O_n clusters (n=6, 8, 12)

TL;DR

This paper uses advanced quantum chemical methods to predict the nuclear structures of low-lying isomers in small oxygen clusters, providing insights into their geometry and potential energy characteristics.

Contribution

It applies Hartree-Fock and MP2 calculations to analyze nuclear structures of specific oxygen clusters, a novel approach for these configurations.

Findings

Predicted nuclear geometries of O6, O8, and O12 clusters.

Analyzed potential energy variations with cluster size.

Discussed implications for antiferromagnetism and ozone geometry.

Abstract

After some introductory comments relating to antiferromagnetism of crystalline O_2, and brief remarks on the geometry of ozone, Hartree-Fock (HF) theory plus second-order Moller-Plesset (MP2) corrections are used to predict the nuclear structure of low-lying isomers of free-space O_n clusters, for n=6, 8, and 12. The equilibrium nuclear-nuclear potential energy is also discussed in relation to the number n of oxygen atoms in the cluster.