Exploring the potential energy surface for the H2 + H → H + H2 reaction with ab initio and density functional theory methods

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The energy reaction profile for the hydrogen radical hydrogen abstraction from a hydrogen molecule is a simple chemical transformation. Although it is not a very computationally demanding reaction, it is known to be very difficult to model. We have demonstrated that many ab initio methods, as well as the majority of density functional theory (DFT) methods, are not capable of reproducing experimental results even when relatively large basis sets were used. Based on the results of many ab initio and DFT studies, it was demonstrated that G2 ab initio and HFB DFT methods were capable of reproducing the experimental activation barrier for the H 2 + H → H + H 2 reaction.