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Issue 19, 2019
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Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning

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Abstract

We present results obtained using the ab initio multiple cloning (AIMC) method to simulate fully quantum dynamics for imidazole and its structural isomer pyrazole along with their selectively deuterated species. We simulate the ultrafast dissociation of the N–H/D bond for these molecules along the repulsive 1πσ* state which agrees well with previous experimental results. Our results give evidence for a two-stage dissociation of the N–H/D bond on the sub-50 fs regime for imidazole, pyrazole and their selectively deuterated species, and give evidence for the importance of the repulsive 1πσ* state along the N–H/D bond coordinate for the relaxation of both imidazole and pyrazole. The ability of these calculations to reproduce experimental results lends confidence that larger complex systems could be explored with predictive capabilities with the AIMC method. These results also confirm the ability of the AIMC method to add detailed insights into which experiments are blind.

Graphical abstract: Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning

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Supplementary files

Article information


Submitted
03 Jan 2019
Accepted
17 Apr 2019
First published
17 Apr 2019

Phys. Chem. Chem. Phys., 2019,21, 9987-9995
Article type
Paper

Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning

C. C. Symonds, D. V. Makhov, N. C. Cole-Filipiak, J. A. Green, V. G. Stavros and D. V. Shalashilin, Phys. Chem. Chem. Phys., 2019, 21, 9987
DOI: 10.1039/C9CP00039A

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