Symonds, CC orcid.org/0000-0001-7952-3805, Makhov, DV, Cole-Filipiak, NC et al. (3 more authors) (2019) Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning. Physical chemistry chemical physics : PCCP, 21 (19). pp. 9987-9995. ISSN 1463-9076
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.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | This journal is © the Owner Societies 2019. This is an author produced version of a paper published in Physical Chemistry Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) > Inst for Climate & Atmos Science (ICAS) (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Funding Information: | Funder Grant number EPSRC EP/N007549/1 EPSRC EP/P021123/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 10 Jun 2019 14:54 |
Last Modified: | 17 Apr 2020 00:39 |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/c9cp00039a |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:147069 |