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Global and Full-Dimensional Potential Energy Surfaces of the N~2~ + O~2~ Reaction for Hyperthermal Collisions by Chun Tao; Jiawei Yang; Qizhen Hong; Quanhua Sun; Jun Li is a Chemistry article available to read on EtoBox.

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The energy transfer, dissociations, and chemical reactions between O 2 and N 2 play an important role in the re-entry process of aircraft and many atmospheric, combustion, and plasma processes. Recently, Varga et al. (J. Chem. Phys., 2016, 144, 024310) developed a full-dimensional high-precision potential energy surface (PES) of the ground triplet electronic state for the O 2 and N 2 system based on ca. 55,000 data points, whose energies were calculated by multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. The fitting function adopted the many-body expansion form with the four-body interactions fitted by the permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances (MB-PIP). In this work, we refit the PES of the N 2 O 2 system by two methods based on the same data set that was used by Varga et al. The first uses the permutation invariant polynomial−neural network (PIP-NN) method to fit the entire energy of the 55,000 data points. In the second approach, the PIP-NN method

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Author

Chun Tao; Jiawei Yang; Qizhen Hong; Quanhua Sun; Jun Li

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)