Skip navigation
Skip navigation

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Frankcombe, Terry

Description

The excited states of sets of the cofactors found in the photosystem II reaction centre have been calculated directly as a multi-monomer supermolecule for the first time. Time-dependent density functional theory was used with the CAM-B3LYP functional. Multiple excited states for each cofactor were found at lower energies than the lowest energy state corresponding to charge transfer states (in which an electron is shifted from one cofactor to another). The electrostatic environment was found to...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
URI: http://hdl.handle.net/1885/64028
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c4cp04468a

Download

File Description SizeFormat Image
01_Frankcombe_Explicit_calculation_of_the_2015.pdf2.41 MBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  12 November 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator