Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

• DOI: 10.1021/acs.jpclett.6b00915
• Publication Date: 2016-06-02T01:20:13Z
• Authors: Haisheng Ren; Makenzie R. Provorse; Peng Bao; Zexing Qu; Jiali Gao
• Keywords: Diabatic

Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole reactions. In this approach, charge-localized diabatic states are defined by block localization of Kohn–Sham orbitals, which constrain for each state in orbital space. This differs from procedure used constrained that partitions within specific spatial regions. For a series model systems, computed integrals consistent experimental data show expected exponential attenuation donor–acceptor separation. The present method can be charge reactions including processes involving coupled proton transfer.