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sunjiawen

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[交流] 【求助】哪位大虫能帮忙，问题还未解决...

这是我感兴趣的一片文献，但是对于其中第9322页的Gaussian计算不知道是怎么弄的，请教高人指教！文献纳米盘免费下载
http://www.namipan.com/d/(2006-I ... fd8f282691ab9330400

文献中图题为Figure 10. Electron density difference plots (4 10-4 e au-3) between
the S1/T1 and S0 states of ZnL1 and ZnL3. (Electron densities move from
the green area for S1 to the red area for S0 and from the blue area for T1 to
the purple area for S0.) Plots are based on the DFT/PBE0/3-21G*-optimized
geometry of T1 for the T1 f S0 transition and the CIS/3-21G*-optimized
geometry of S1 for the S1 f S0 transition.

计算方法：
Computational Methods. For all the singlet ground electronic state (S0) and the first excited triplet state (T1), geometry optimizations were performed at the DFT level using the 3-21G* basis set. The PBE0 hybrid functional25,26 was used based on parameter-free combining of the PBE generalized gradient approximation functional27 with predefined amount of HF exchange. Vibrational normal modes and T1 f S0 transition energies were then computed using the optimized geometries. To obtain information for the first excited singlet state (S1), geometry optimizations and the subsequent calculations on vibrational normal modes were also carried out at the configuration interaction with single excitation (CIS)28 level with the 3-21G* basis set. Electronic transition energies between S1 and S0 were calculated on the basis of the difference betweenthe HF energies of S0 computed separately and the CIS energies of S1. To obtain more accurate prediction of the S1 f S0 vertical transition energies including some account of electron correlation, time-dependent density functional theory (TD-DFT)29-32 using PBE0 functional with 3-21G* basis set was applied at the CISoptimized geometries for the S1 f S0 transition. All the HF, DFT,
and TD-DFT calculations were performed using Gaussian 03 (revisions B.05),33 while the CIS calculations were performed by Gaussian 98 (revisions A.11).34 Complexes were all modeled with a Zn-coordinated crystallographically observed water molecule (see Figure 1). Since the T1 states of the phenylene-bridged complexes were computed using DFT which already considers electron correlation, no TD-DFT T1 f S0 calculations for these complexes were performed.

[ Last edited by sunjiawen on 2009-6-9 at 08:20 ]

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