Work

Pauli exclusion as a necessary condition for the existence of the H$_2$ + H$^{\bullet}$ atom transfer barrier

Year: 2026

Type: preprint

Abstract: The transition state barrier is a foundational concept in chemical kinetics, yet its physical origin is seldom investigated. In this study we analyze the barrier to hydrogen atom transfer in collinear H$_2$+H$^{\bullet}$ on its Born$-$Oppenheimer surface. We extend upon the energy component analysis of chemical bonds to develop an electronic kinetic energy-based interpretation of the transition state barrier. This approach reveals that Pauli exclusion is necessary for the existence of the energy barrier to H$_2$+H$^{\bullet}$ atom transfer, which is consistent with a complementary analysis using absolutely-localized molecular orbitals.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2609.28711

Authors: Fernando, Shehan H., Sterling, Alistair J.

Institution: The University of Texas at Dallas

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: University of Texas at Dallas, American Chemical Society Petroleum Research Fund

OpenAlex ID: W7214360040

Cites:

Cited by:

Related to: 10