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

preprint
revised on 10.01.2019 and posted on 10.01.2019 by Christopher Symonds, Dmitry Makhov, Neil C. Cole-Filipiak, James Green, Vasilios G. Stavros, Dmitry Shalashilin
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.

Funding

Leverhulme Trust RPG-2015-190

EPSRC EP/N007549/1

EPSRC EP/P021123/1

EPSRC EP/J007153

EPSRC EP/N010825

History

Email Address of Submitting Author

C.C.Symonds@leeds.ac.uk

Institution

University of Leeds

Country

United Kingdom

ORCID For Submitting Author

0000-0001-7952-3805

Declaration of Conflict of Interest

The authors have no conflicts of interest to declare.

Version Notes

v 1.1 - Reordered so that Paper preceded ESI and removed apparently unnecessary files v 1.0 - Version submitted to journal. Electronic Supporting Information pdf included as an additional file within this submission

Exports