On the thermodynamic stability of polycations

30 May 2024, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a simple approximation to estimate the largest charge that a given molecule can hold until fragmentation into smaller charged species becomes more energetically favorable. This approximation solely relies on the ionization potentials, electron affinities of the parent and fragment species, and also on the neutral parent's dissociation energy. By parametrizing these quantities, it is possible to obtain analytical phase diagrams of polycationic stability. We demonstrate the applicability of this approach by discussing maximal charge dependence on the size of the molecular system. A numerical demonstration for linear polyenes, monocyclic annulenes, and helium clusters is provided.

Keywords

polycations
fragmentation
annulenes
polyenes
helium clusters

Supplementary materials

Title
Description
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Title
Computed properties
Description
Here, we present the computed properties of the molecular systems and descriptions of computational procedures.
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Structures
Description
Here, we provide the structures of the molecules.
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