Pauli exclusion as a necessary condition for the existence of the H2 + H atom transfer barrier
Shehan H. Fernando, Alistair J. Sterling
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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