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

Quasiclassical trajectory calculations and accurate quantum dynamical studies were carried out for the reaction of ground state oxygen atoms O(3P) with hydrogen molecules (H2). Two newly reported potential energy surfaces (PESs) for the lowest triplet electronic state of H2O(3A″), 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(3P) + H2 → 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.