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Perturbative Expansion of Nonorthogonal Product Approach for Charge Transfer Statesстатья Исследовательская статья
- Авторы: Глебов И.О., Поддубный В.В., Хохлов Даниил Витальевич
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Том: 126
- Номер: 34
- Год издания: 2022
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 5800
- Последняя страница: 5813
- DOI: 10.1021/acs.jpca.2c02612
- Аннотация: Modeling of the excited states of multichromophoric systems is crucial for the understanding of photosynthesis functioning. The excitonic Hamiltonian method is widely used for such calculations. Excited states of the combined system are constructed from the wave functions of individual chromophores while their interactions are described by excitonic couplings. In the current study, we enhance a previously proposed onorthogonal product approach to incorporate dynamic correlation effects accounted for by the multireference perturbation theory. We discuss the problems of constructing the excitonic Hamiltonian including charge transfer states for the molecular systems where the overlap contribution to the excitonic couplings is nonnegligible. The benchmark calculations were performed for a model system. It was shown that the overlap component of the excitonic coupling is of great importance. The enhanced method provides an accurate description of the excited state energies and other properties.
- Добавил в систему: Глебов Илья Олегович