Theoretical studies on the O(3P) + H2 → OH + H reaction

Abstract Quasiclassical trajectory calculations and accurate quantum dynamical studies were carried out for the reaction of ground state oxygen atoms O( 3 P) with hydrogen molecules (H 2 ). Two newly reported potential energy surfaces (PESs) for the lowest triplet electronic state of H 2 O( 3 A″), with slightly different potential energy barriers and long-range van der Waals well depths, were used in the calculations. The quasiclassical trajectory calculations reveal that, for collisions near the threshold, the reaction O( 3 P) + H 2  → OH + H is very sensitive to the van der Waals region while the quantum dynamic results clearly show that the reaction mainly occurs through tunnelling.

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