Using NEB method with gas-phase species
Posted: Mon Dec 11, 2017 8:53 pm
How does one use the NEB method to find a transition state where the reactants or products consist of an isolated gas-phase species? For instance, I'm looking at a paper where isobutane reacts with a surface H on HZSM-5, resulting in gas-phase H2 and a surface-bound isobutyl radical. It's unclear to me how to use the NEB method in a case like this since the product's potential energy consists of two infinitely separated species. Is my only option to use a min-mode following method like the dimer method?