Molecular electronic structure in one-dimensional Coulomb systems

TL;DR

This paper explores the stability and bonding of various 1D molecules and polymers, introducing the exclusion potential as a tool to predict molecular stability in one-dimensional Coulomb systems.

Contribution

It provides a comprehensive analysis of stable 1D compounds and introduces the exclusion potential to understand bonding and predict stability.

Findings

Identification of stable 1D molecules and polymers

Introduction of the exclusion potential for bonding analysis

Development of rules to predict molecular stability

Abstract

Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally surprising, variety of stable 1D compounds (from diatomics to tetra-atomics) as well as a small collection of stable polymeric structures. We define the exclusion potential, a 1D analogue of the electrostatic potential, and show that it can be used to rationalise the nature of bonding within molecules. This allows us to construct a small set of simple rules which can predict whether a putative 1D molecule should be stable.