title: Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.
abstract: Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Haisheng
authors.initials: H
authors.lastname: Ren
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.|Chemistry and Chemical Biology, University of California Merced , Merced, California 95343, United States.
authors.forename: Makenzie R
authors.initials: MR
authors.lastname: Provorse
authors.affiliation: State Key Laboratory for Structural Chemistry of Unstable & Stable Species, Institute of Chemistry, Chinese Academy of Sciences , Beijing, People's Republic of China 100190.
authors.forename: Peng
authors.initials: P
authors.lastname: Bao
authors.affiliation: Theoretical Chemistry Institute, Jilin University , Changchun, People's Republic of China 130023.
authors.forename: Zexing
authors.initials: Z
authors.lastname: Qu
authors.affiliation: Theoretical Chemistry Institute, Jilin University , Changchun, People's Republic of China 130023.|Department of Chemistry and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao