Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4884944
Keywords
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Funding
- MICINN (Ministry of Science and Innovation, Spain) [CTQ 2011-26573]
- ICREA Funding Source: Custom
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A general approach, the Fragment Transition Density (FTD) scheme, is introduced to estimate electronic coupling for excitation energy transfer in a molecular system. Within this method, the excitation energies and transition densities of the system are used to derive the coupling matrix element. The scheme allows one to treat systems where exciton donor and acceptor are close together and their exchange interaction and orbital overlap are significant. The FTD method can be applied in combination with any quantum mechanical approach to treat excited states of general nature including single-, double-, and higher excitations. Using FTD approach, we derive excitonic couplings for several systems computed with the CIS, TD DFT and MS-CASPT2 methods. In particular, it is shown that the estimated coupling values in DNA pi-stacks are strongly affected by the short-range electronic interaction of adjacent nucleobases. (C) 2014 AIP Publishing LLC.
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