HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
Skip to Main content Skip to Navigation
Journal articles

Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

Abstract : Photosensitized singlet oxygen generation occurring in a PS–O2 complex, where PS is a photosensitizer chromophore, is a weakly coupled intermolecular energy-transfer process, a still challenging problem for theoretical chemistry. To investigate the reaction rate directly from quantum-chemical calculations, we built a semiclassical kinetic model that minimizes the computational effort for the calculation of diabatic couplings, activation energies, and reorganization energies, which are the components of the rate. The model splits the system into sets of orthogonal coordinates, which are then explored to compute the reaction rate. This model offers an effective way to evaluate the reaction probability of singlet oxygen generation along different directions and intramolecular distances of the PS–O2 complex. The model can also be applied to other similar intermolecular energy-transfer problems, to connect the reaction kinetics and quantum-chemical calculations.
Document type :
Journal articles
Complete list of metadata

Cited literature [52 references]  Display  Hide  Download

Contributor : Mario Barbatti Connect in order to contact the contributor
Submitted on : Monday, September 16, 2019 - 9:10:34 AM
Last modification on : Friday, January 7, 2022 - 3:53:30 AM
Long-term archiving on: : Saturday, February 8, 2020 - 2:25:16 PM




Shuming Bai, Mario Barbatti. Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (11), pp.5528-5538. ⟨10.1021/acs.jctc.7b00619⟩. ⟨hal-02288768⟩



Record views


Files downloads