Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States

التفاصيل البيبلوغرافية
العنوان: Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
المؤلفون: Jensen, Kristopher T., Benson, Raz L., Cardamone, Salvatore, Thom, Alex J. W.
سنة النشر: 2018
المجموعة: Physics (Other)
مصطلحات موضوعية: Physics - Chemical Physics
الوصف: Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to the high scaling of many post-Hartree--Fock computational methods. This poses a problem for systems of interest that are not easily investigated experimentally. We show that readily available Hartree--Fock solutions can be used as a quasidiabatic basis to understand electron transfer reactions in a Marcus framework. Non-orthogonal configuration interaction calculations can be used to quantify interactions between the resulting electronic states, and to investigate the adiabatic electron transfer process. When applied to a titanium-alizarin complex used as a model of a Gr\"atzel-type solar cell, this approach yields a correct description of the electron transfer and provides information about the electronic states involved in the process.
نوع الوثيقة: Working Paper
DOI: 10.1021/acs.jctc.8b00379
URL الوصول: http://arxiv.org/abs/1807.04983
رقم الأكسشن: edsarx.1807.04983
قاعدة البيانات: arXiv
الوصف
DOI:10.1021/acs.jctc.8b00379