Abstract
We show that the mutual, through‐space compression of atomic volume experienced by approaching topological atoms causes an exponential increase in the intra‐atomic energy of those atoms, regardless of approach orientation. This insight was obtained using the modern energy partitioning method called interacting quantum atoms (IQA). This behaviour is consistent for all atoms except hydrogen, which can behave differently depending on its environment. Whilst all atoms experience charge transfer when they interact, the intra‐atomic energy of the hydrogen atom is more vulnerable to these changes than larger atoms. The difference in behaviour is found to be due to hydrogen's lack of a core of electrons, which, in heavier atoms, consistently provide repulsion when compressed. As such, hydrogen atoms do not always provide steric hindrance. In accounting for hydrogen's unusual behaviour and demonstrating the exponential character of the intra‐atomic energy in all other atoms, we provide evidence for IQA's intra‐atomic energy as a quantitative description of steric energy.
Highlights
In this work we focus on short-range repulsion, which can quantum chemistry
In 1938, Buckingham proposed[2] his exponential potential as a simplifithat the great numerical success of quantum chemistry made it cation to the Lennard-Jones potential in a theoretical study of focus much more on accurate property prediction rather than the equation of state of gaseous helium, neon and argon
A second example of a snag in a traditional energy decomposition scheme is the interpretation of the so-called deformaoverarching approach called Quantum Chemical Topology (QCT),[36] a name first coined[37] in 2003, and the Latin American tion energy term in NEDA
Summary
The difference in behaviour is found causes an exponential increase in the intra-atomic energy of to be due to hydrogen’s lack of a core of electrons, which, in those atoms, regardless of approach orientation. This insight heavier atoms, consistently provide repulsion when comwas obtained using the modern energy partitioning method pressed. Hydrogen atoms do not always provide steric called interacting quantum atoms (IQA). In accounting for hydrogen’s unusual behaviour and consistent for all atoms except hydrogen, which can behave demonstrating the exponential character of the intra-atomic differently depending on its environment. Introduction chemical insight emerges from an underlying quantum reality remains an active area of research
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