شماره ركورد كنفرانس :
5328
عنوان مقاله :
New optimally tuned range-separated hybrids for singlet fission relevant energetics
پديدآورندگان :
Alipour Mojtaba malipour@shirazu.ac.ir Department of Chemistry, School of Science, Shiraz University, Shiraz , Safari Zahra Department of Chemistry, School of Science, Shiraz University, Shiraz
كليدواژه :
Singlet fission , Density functional theory , Range , separated model, optimally tuning.
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
Singlet fission (SF), namely generating two triplet excitons out of a single photon absorption, has recently come into the spotlight. Herein, we propose novel optimally tuned range-separated hybrids (OT-RSHs) for reliable prediction of the negative singlet-triplet and triplet-triplet (TT) energy gaps in the SF mechanism. The newly designed OT-RSHs outperform the related RSHs and screened-exchange approximations as well as other density functionals from different rungs for describing the SF energetics. Our proposed models can also be used for computational design of chromophores as promising candidates for the SF-based materials.
