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书琴21金虫 (著名写手)
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[求助]
求助会DFT计算的帮我翻译两段话，专业的
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All calculations for Pt(DPP)(acac) were performed with Gaussian09 program package. Density functional theory B3LYP including Becke’s three-parameter-exchange functional and the Lee–Young–Parr correlation functional was used for optimizations of the geometries of the ground state, with the standard 6-31+G(d) basis sets for C, H, O and N, and LANL2DZ for Pt. Following the optimizations, time dependent density functional theory (TDDFT) calculations at the B3LYP/6-31+G(d)/LANL2DZ level were carried out to evaluate the UV-Vis absorption spectrum. At the same level, the geometry of the first excited triplet (T1) state are optimized to investigate phosphorescence emission. 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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