Abstract
The electronic coupling integral J of a photochemical hydrogen abstraction in an acridine-doped fluorene crystal was estimated in order to clarify the controversial question of its driving force. The features of the reaction sytem strongly motivate the adoption of the “diabatic” procedure for calculating J instead of its calculation as an adiabatic quantity. A simple model was applied for direct construction of the diabatic states employing a single determinant presentation of the wavefunctions. AO s being Slater orbitals. The present estimates support the previously made conclusion from the analysis of the kinetic data based on a golden-rule approach generalized for arbitrary values of the coupling, that J is mainly responsible for the unusually rapid reaction.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
