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linyanglin木虫 (著名写手)
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[求助]
请问有人知道怎样计算配合物基态的氧化电势，急用！如果解决了再送50金币
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The rigorous way to obtain the GSOP (also termed ΔGox) is to compute the free energy difference between the neutral and the oxidized GS species, (G0 - G+)GS.16 The Gibbs free energy in solution of a species i (Gsolv) is defined as Gsolv=Gvac+ ΔGsolv, where Gvac is the Gibbs free energy in gas phase and ΔGsolv is the free energy of solvation. Gvac is obtained by performing a singlepoint calculation at the optimized geometry in vacuo, followed by frequency calculations in order to include the vibrational contribution to the total partition function. ΔGsolv i is obtained by a single-point calculation in solution and a reference calculation in gas phase at the geometry optimized in solution.Geometry optimizations of the neutral and oxidized sensitizers were carried out in gas phase and in acetonitrile, that is the solvent experimentally employed for the electrochemical measures, by using the B3LYP exchange-correlation functional and a 6-31G* basis set. Solvation effects were taken into account by means of the C-PCM solvation model as implemented in Gaussian 03 (G03). We employ the UAHF radii, expressly optimized to reproduce the experimental solvation energy of a series of organic molecules. For the calculation of ΔGox we adopted a 6-31+G* basis set, which includes both diffuse and polarization functions, since in preliminary calculations we found a sizable effect (+0.2-0.3 eV) of the diffuse functions on the computed ΔGox. We tested the performance of different GGA, hybrid GGA and meta-hybrid GGA functionals, also combining different exchange and correlation parts, in order to elucidate the combined effect on the computed ΔGox of the local and nonlocal HF exchange as well as of the correlation functional. 每个吉布斯自由能是如何得到的，输入文件的关键词应该怎样设置呢，谢谢。 [ Last edited by linyanglin on 2011-6-10 at 20:11 ] |
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qwerasdf2783
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linyanglin
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4楼2011-06-13 09:49:21