Global Potential Energy Surfaces by Compressed‐State Multistate Pair‐Density Functional Theory for Hyperthermal Collisions in the O2+O2 System
Jie Jiang,
Jiawei Yang,
Qizhen Hong
et al.
Abstract:Interactions between oxygen molecules play an important role in atmospheric chemistry and hypersonic flow chemistry in atmospheric entries. Recently, high‐quality ab initio potential energy surface (PES) of the quintet O4 was reported by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. 10543 configurations were sampled and calculated at the level of MS‐CASPT2/maug‐cc‐pVTZ with scaled external correlation. The PES was fitted to a many‐body (MB) form with the many‐body part described by the permutationally inv… Show more
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