Quantum mechanical spin dynamics of a molecular magnetoreceptor
Abstract
Radical pair recombination reactions are known to be sensitive to extremely weak magnetic fields and can therefore be said to function as molecular magnetoreceptors. The classic example is a carotenoid-porphyrin-fullerene (C•+PF•−) radical pair that has been shown to provide a “proof-of-principle” for the operation of a chemical compass [K. Maeda et al., Nature 453, 387 (2008)]. Previous simulations of this radical pair have employed semiclassical approximations, which are routinely applicable to its 47 coupled electronic and nuclear spins. However, calculating the exact quantum mechanical spin dynamics presents a significant challenge and has not been possible until now. Here, we use a recently developed method to perform numerically converged simulations of the C•+PF•− quantum mechanical spin dynamics, including all coupled spins. A comparison of these quantum mechanical simulations with various semiclassical approximations reveals that, while it is not perfect, the best semiclassical approximation does capture essentially all of the relevant physics in this problem.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 23, 2020
- Source ID
- 10.1063/5.0006411
Entities
People
- David Manolopoulos
- Lachlan P Lindoy
- Thomas P Fay
Organizations
- Air Force Materiel Command
- Engineering and Physical Sciences Research Council
- University of Oxford