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![Energy diagram of the photochemical processes with participation of 9,10-dimethylanthracene (DMeA, fluorophore F) and phthalonitrile (PN, quencher Q). S1\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$S_1$$\end{document} and T1\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$T_1$$\end{document} are the singlet and triplet excited states, S0\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$S_0$$\end{document} is the ground state, and CSS is the charge-separated (ion-radical) state of the pair. The CSS energy level corresponds to the contact arrangement of radical-ions in acetonitrile (ε=36\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\varepsilon = 36$$\end{document}) [40]](publication/353469434/figure/fig2/AS:1145303877074945@1650073131757/Energy-diagram-of-the-photochemical-processes-with-participation-of.png)
Energy diagram of the photochemical processes with participation of 9,10-dimethylanthracene (DMeA, fluorophore F) and phthalonitrile (PN, quencher Q). S1\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$S_1$$\end{document} and T1\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$T_1$$\end{document} are the singlet and triplet excited states, S0\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$S_0$$\end{document} is the ground state, and CSS is the charge-separated (ion-radical) state of the pair. The CSS energy level corresponds to the contact arrangement of radical-ions in acetonitrile (ε=36\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\varepsilon = 36$$\end{document}) [40]
Source publication
Kinetics of radical-ion pairs (RIPs) formed by photoinduced electron transfer in solution, as well as triplet and singlet products of their recombination, are studied within a general theory of spin-selective charge transfer assisted by diffusion of reactants in solution. The RIPs are assumed to be created in the singlet state, and their coherent s...
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Citations
... However, spectroscopic data do not always provide direct information on the reaction kinetics, particularly in ultrafast reactions proceeding on the picosecond time scale, that is, in non-equilibrium conditions for the nuclear subsystem of the reactants and the environment. In some cases, an important information can be obtained from computer simulations: fitting numerical results to experimental data can give not only the values of unknown model parameters, but can also help to analyse the reaction mechanisms [3,4,5,6,7,8]. ...
... We consider a general model of photoinduced CS/CR facilitated by coherent evolution of the RIP electron spins under the action of the spin HamiltonianĤ. For the DMeA + PN − pairs, theĤ operator is written as [8] H =Ĥ J +Ĥ B +Ĥ HFI = J(r) ...
... The last term in eq. (2) describes the radial diffusion of the reactants and takes into account the Coulomb attraction between the ions in the form V (r) = −e 2 /ε(r)r, where ε(r) is the dielectric constant with spatial dispersion due to the solvent screening effect [8,10] ...
A model of photoinduced spin-selective intermolecular charge transfer in a polar solvent is considered, and a method for solving the model equations is suggested. The model takes into account the diffusive mobility of the reacting molecules in solution, the spin- and distance-dependent charge transfer rates, coherent singlet-triplet transitions in radical-ion pairs (RIPs) induced by the isotropic hyperfine interactions (HFIs) and an external magnetic field through the Δg -mechanism. The numerical method employs a Trotter-like splitting of the evolution operator, and involves the Chebyshev propagation scheme for the reactant's diffusion, as well as the Hamiltonian matrix splitting algorithm for the quantum (electronic and spin) subsystem. The method is implemented within the FLUT code, some details of the implementation are discussed.
