Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken−Hush with Configuration-Interaction Singles
نویسندگان
چکیده
منابع مشابه
Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.
To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE sta...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2005
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp053712q