On the metastability of doubly charged homonuclear diatomics. Issue 29 (13th July 2017)

• Record Type: Journal Article
• Authors: Fantuzzi, Felipe; Cardozo, Thiago M.; Nascimento, Marco A. C.
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 29(2017)
• Page Start: 19352
• Page End: 19359
• Publication Date: 2017-07-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp02792c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Metastable doubly charged diatomics are the result of polarization-aided covalent bonding surpassing Coulomb electrostatic repulsion. Abstract : Generalized valence bond (GVB) and spin-coupled (SC) calculations were used in conjunction with the generalized product function energy partitioning (GPF-EP) method to describe the origin of metastability in doubly charged homonuclear dications. A model to describe the formation of metastable potential wells based on interference and quasi-classical effects is presented. The GPF-EP picture of dications is the result of polarization-aided strong covalent bonding surpassing Coulomb electrostatic repulsion. Important differences in the quasi-classical density profiles of He2 2+ and Ne2 2+ reveal the underlying mechanism that could lead to bound or unbound states. Finally, the nature of the chemical bond of N2 2+, O2 2+, and F2 2+ is described. The results suggest that the ground states of the mentioned dications are bounded and that the depth of the potential wells of these exotic species is related to the interference effect, in the same way as in previously studied neutral molecules.