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书琴21金虫 (著名写手)
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求助会DFT计算的帮我翻译两段话，专业的
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希望是专业的 Computational method Density functional theory (DFT) using Becke’s three-parameter hybrid functional B3LYP was used for all calculations. The unrestricted B3LYP (UB3LYP) formalism was used for the geometry optimizations in the triplet state, while the calculations in the ground state were performed at the restricted level (B3LYP). Geometry optimizations were performed without any constraint. Spin contamination due to the admixture of excitations of higher multiplicity was rather small: the expectation values of spin operator <S2> were below 2.03 for the triplet state. All calculations were performed using the split-valence 6-31G(d) basis set for the ligands and the Hay–Wadt Los Alamos National Laboratory relativistic effective core potential and the LANL2DZ basis set for Ir as implemented in Gaussian03. The vertical transition energies were calculated using the time-dependent density functional theory (TD-DFT). The S0–T1 energy gaps were calculated using both the TD-DFT andΔSCF approaches. The ΔSCF method consists of approximating the S0–T1 energy by taking the difference between the energies of the structures optimized in the ground and excited triplet states. TD-DFT calculations were performed on the basis of structures optimized in their ground state and triplet state geometry in acetonitrile solution. In addition, transition density matrix (TDM) analysis was performed using the Multiwfn program in order to shed light on the electronhole coherence and the excitation delocalization in the processes of S0 → S1 vertical absorption and T1 → S0 emission. DFT calculations Density functional theory (DFT) and time dependent DFT(TDDFT) calculations are performed to investigate the photophysical properties of the complex Pt(DPP)(acac). B3LYP and cam-B3LYP functionals were both tested with the standard 6-31+G(d) basis sets for the light elements and LANL2DZ for Pt. The results obtained at the B3LYP/6-31+G(d)/LANL2DZ level reproduced the UV-VIS absorption spectrum better than using cam-B3LYP, thus in the following discussion, only the B3LYP results will be discussed. Some features of the important frontier orbitals are displayed in Fig. 5. The transition from T1 to S1 state is mainly contributed with the LUMO → HOMO(72.7%) transition. The HOMO consists of a mixture of the phenyl from DPP (54.7%), Pt (33.6%), and acac (11.7%) orbitals, while the LUMO is predominantly DPP (93.5%) in character. The results clearly indicate that the observed emission has mostly LC character with a mixture of MLCT. The calculated phosphorescence line from T1 → S0 is at 544 nm, which is in good agreement with the experimental measured emission energies. |
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