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Pauli exclusion as a necessary condition for the existence of the H2 + H• atom transfer barrier

  • Shehan H. Fernando
  • Alistair J. Sterling
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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 H2+H• 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 H2+H• atom transfer, which is consistent with a complementary analysis using absolutely-localized molecular orbitals.

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Cite

BibTeXRIS
BibTeX
@misc{fernando2026pauli,
  title = {{Pauli exclusion as a necessary condition for the existence of the H$_2$ + H$^\bullet$ atom transfer barrier}},
  author = {Shehan H. Fernando and Alistair J. Sterling},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.28711},
  eprint = {2609.28711},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.28711},
}
RIS
TY  - UNPB
TI  - Pauli exclusion as a necessary condition for the existence of the H_2 + H^• atom transfer barrier
AU  - Shehan H. Fernando
AU  - Alistair J. Sterling
PY  - 2026
DA  - 2026/09/23
PB  - arXiv
DO  - 10.48550/arxiv.2609.28711
UR  - https://arxiv.org/abs/2609.28711
AB  - 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^• 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^• atom transfer, which is consistent with a complementary analysis using absolutely-localized molecular orbitals.
ER  -