نتایج جستجو برای: excitation energy
تعداد نتایج: 715712 فیلتر نتایج به سال:
A fragment-based method for computing vertical excitation energies of molecular clusters is introduced based on an ab initio implementation of a Frenkel-Davydov exciton model consisting of singly excited monomer basis states. Our strategy is to construct and diagonalize the exact Hartree-Fock Hamiltonian in such a basis. Matrix elements between nonorthogonal determinants are computed via the co...
We consider RVB state as a variational estimate for the ground state of Heisenberg antiferromagnet in square lattice. We present numerical calculation of energy, spin-spin correlation function and spin excitation spectrum. We show, that the quantum flactuations reduce of magnetization respect to Neel order. Our results are in good agreement with other methods such as spin-wave calculation a...
Europium (Eu) doped ZnO microsphere based nano-sheets were synthesized through hydrothermal method. Effects of different concentrations of Europium on structural and optical properties of ZnO nano-sheets were investigated in detail. Prepared un-doped and Eu-doped ZnO samples were characterized using X-Ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), scanning electron micro...
The knowledge of nuclear reaction rates is important for studying energy production and nucleosynthesis, especially in reactions including nuclei far from stability line, which are not accessible experimentally so far and thus it is necessary to be able to predict reaction cross sections in low excitation energies. Nuclear level density is one of the important key quantities in many nuclear phy...
Highly stable and freestanding nanohybrid cerasome with non-covalently linked two J-aggregates of cyanine dyes was constructed as a model to advance conceptual understanding of excitation energy transfer and energy trapping in connection with photobiological processes.
Diabatic potential energy surfaces are a convenient starting point for dynamics calculations of photochemical processes, and they can be calculated by the fourfold way direct diabatization scheme. Here we present an improved definition of the reference orbital for applying the fourfold way direct diabatization scheme to ammonia. The improved reference orbital is a geometry-dependent hybrid orbi...
We report on the excitation energy dependence of the inner ring in the exciton emission pattern. The contrast of the inner ring is found to decrease with lowering excitation energy. Excitation by light tuned to the direct exciton resonance is found to effectively suppress excitation-induced heating of indirect excitons and facilitate the realization of a cold and dense exciton gas. The excitati...
Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a sc...
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