Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

Using the ab initio multiple cloning (AIMC) method, fully quantum dynamics were simulated for imidazole and its structural isomer pyrazole along with their selectively deuterated species, focussing on the ultrafast dissociation of the N-H/D bond for these molecules. Our results gave evidence for a two-stage dissociation of the N-H/D bond on the sub-50~fs regime for all molecules, and gave further evidence for the importance of the repulsive ¹πσ* state along the N-H/D bond coordinate for the relaxation of both imidazole and pyrazole.