Imperial College London
Professor Michael Bearpark

ProfessorMichaelBearpark

Faculty of Natural Sciences, Department of Chemistry

Professor & Director of User Engagement
 
 
 
//

Contact

 

+44 (0)20 7594 5727m.bearpark

 
 
//

Location

 

110AMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Danilov:2023:10.1021/acs.jpclett.3c01187,
author = {Danilov, D and Jenkins, AJ and Bearpark, MJ and Worth, GA and Robb, MA},
doi = {10.1021/acs.jpclett.3c01187},
journal = {Journal of Physical Chemistry Letters},
pages = {6127--6134},
title = {Coherent mixing of singlet and triplet states in acrolein and ketene: a computational strategy for simulating the electron-nuclear dynamics of intersystem crossing.},
url = {http://dx.doi.org/10.1021/acs.jpclett.3c01187},
volume = {14},
year = {2023}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We present a theoretical study of intersystem crossing (ISC) in acrolein and ketene with the Ehrenfest method that can describe a superposition of singlet and triplet states. Our simulations illustrate a new mechanistic effect of ISC, namely, that a superposition of singlets and triplets yields nonadiabatic dynamics characteristic of that superposition rather than the constituent state potential energy surfaces. This effect is particularly significant in ketene, where mixing of singlet and triplet states along the approach to a singlet/singlet conical intersection occurs, with the spin-orbit coupling (SOC) remaining small throughout. In both cases, the effects require many recrossings of the singlet/triplet state crossing seam, consistent with the textbook treatment of ISC.
AU  - Danilov,D
AU  - Jenkins,AJ
AU  - Bearpark,MJ
AU  - Worth,GA
AU  - Robb,MA
DO  - 10.1021/acs.jpclett.3c01187
EP  - 6134
PY  - 2023///
SN  - 1948-7185
SP  - 6127
TI  - Coherent mixing of singlet and triplet states in acrolein and ketene: a computational strategy for simulating the electron-nuclear dynamics of intersystem crossing.
T2  - Journal of Physical Chemistry Letters
UR  - http://dx.doi.org/10.1021/acs.jpclett.3c01187
UR  - https://www.ncbi.nlm.nih.gov/pubmed/37364275
UR  - https://pubs.acs.org/doi/10.1021/acs.jpclett.3c01187
UR  - http://hdl.handle.net/10044/1/105348
VL  - 14
ER  -
Download