TUNING THE EXCITED STATES IN fac-[Re(X2dppz)(CO)3(L)]: INTRALIGAND, CHARGE TRANSFER OR BOTH?
نویسندگان
چکیده
منابع مشابه
Charge - transfer excited states using a constrained density func
Submitted for the MAR10 Meeting of The American Physical Society Charge-transfer excited states using a constrained density functional method1 MARCO OLGUIN, RAJENDRA ZOPE, TUNNA BARUAH, University of Texas at El Paso — Growing interest in characterizing charge-transfer (CT) processes inherent in many chemical interactions, such as metal surfaceadsorbate catalysis or light harvesting processes, ...
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Time-dependent density functional theory (TDDFT) is a powerful tool allowing for accurate description of excited states in many nanoscale molecular systems; however, its application to large molecules may be plagued with difficulties that are not immediately obvious from previous experiences of applying TDDFT to small molecules. In TDDFT, the appearance of spurious charge-transfer states below ...
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ژورنال
عنوان ژورنال: Journal of the Chilean Chemical Society
سال: 2004
ISSN: 0717-9707
DOI: 10.4067/s0717-97072004000200009