Costa Monteiro João Marcos, Drigo Filho Elso
Department of Physics, Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (UNESP), São José do Rio Preto, 15054-000 São Paulo, Brazil.
ACS Omega. 2024 Dec 9;9(50):49832-49838. doi: 10.1021/acsomega.4c08622. eCollection 2024 Dec 17.
Tunneling times were calculated in electron transfer processes using an asymmetric harmonic double-well model. The simplicity of a direct variational calculation in the approximate solution of the Schrödinger equation, along with the interpretation of tunneling times within the probabilistic framework of a two-level system, allows for the efficient and accurate determination of tunneling times with minimal computational cost. These calculations were applied to electron transfer processes in the study of the photosynthetic reaction center and in the context of catalysis in UV-induced DNA lesion repair and are in agreement with the experimental, computational, and theoretical results with which they were compared. It was seen that the donor-acceptor distance needed to be adjusted for closer agreement between the calculated and experimentally observed times. However, the adjusted values for this distance remain close to those reported in the literature.
在电子转移过程中，使用非对称谐波双阱模型计算隧穿时间。薛定谔方程近似解中直接变分计算的简单性，以及在两能级系统概率框架内对隧穿时间的解释，使得能够以最小的计算成本高效且准确地确定隧穿时间。这些计算应用于光合反应中心研究中的电子转移过程以及紫外线诱导的DNA损伤修复中的催化背景下，并且与所比较的实验、计算和理论结果一致。可以看出，为了使计算时间与实验观测时间更接近一致，需要调整供体 - 受体距离。然而，该距离的调整值仍与文献报道的值相近。
