Abstract
Abstract The trans-form geometries of the anion and cation of a model molecule have been optimized by using UHF/6-31G method. The potential energy surfaces of the anion and cation systems in different external electric field have been constructed by using linear reaction coordinate. It is concluded that the reorganization energy and electron transfer matrix element for both anion and cation systems are almost independent of the external electric field. However, the standard Gibbs energy difference changes remarkably with the change of the external electric field, hence the applied electric field leads to the variation of rate constant of electron transfer reaction. The threshold field, where the electron transfer becomes barrier free, is obtained to be 0.00099 a.u. for the anion system, and 0.00087 a.u. for the cation system of the model molecule.
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.
