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jiqiang木蟲 (正式寫手)
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[求助]
求幫解答一個審稿人的問題，用gaussian 09結(jié)構(gòu)優(yōu)化，計算理論值的基本參數(shù)設(shè)置問題
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最近投了一個垃圾文章，之前被拒7次后這次意外讓大修，里面有一個計算的問題對本人來說非常棘手，本人對計算確實不太懂，而且計算這塊原來是師兄算的，現(xiàn)在師兄畢業(yè)，我對這問題更無解了，審稿人評論和問題簡介如下： This manuscript reports on the synthesis and characterization using usual spectroscopic techniques of two novel cationic cyclopentadienyl-iron-arene complexes containing triphenyl butene substituent as well as their nucleophilic hydroxyl organic precursors. In addition, the optical properties of the mixed sandwich compounds were studied both experimentally and theoretically (DFT/B3LYP and TD-DFT) methods). 問題：7) the authors should be aware that the dipole moment of an ion is not invariant with respect to a change of the origin. Have they tried to calculate the hyperpolarizabilities with different choices of origin? 下面是部分計算源程序內(nèi)容： 里面一種物質(zhì)的Z構(gòu)型的部分內(nèi)容： %nosave %chk=D:\calculation(Junru Han)\2.chk %mem=1GB # opt freq=savenormalmodes b3pw91/lanl2dz guess=(mix,local,save) pop=npa geom=connectivity scfcon=8 Title Card Required 1 1 C -0.29761905 0.00000000 0.00000000 C -1.00186977 -0.10291912 1.19379033 C -0.36969614 0.18339069 2.40414775 C 0.95935295 0.57603500 2.41930512 C 1.67668178 0.68083245 1.22976466 C 1.04456758 0.39048709 0.01315648 …… 另一個E型部分內(nèi)容： %nosave %chk=D:\try2\mo\1.chk # rb3lyp/genecp pop=full Title Card Required 1 1 C -0.50477747 0.14851485 -0.01321806 C -1.87921347 0.43661585 0.14665494 C -2.27681547 1.37158985 1.13107394 C -1.30983147 2.02649885 1.92557894 C 0.07722353 1.81381085 1.69965394 …… C Cl O H 0 6-31g** **** Fe 0 lanl2dz **** Fe 0 lanl2dz 兩個文件計算要求差別大，這個我也不知道師兄當(dāng)時怎么弄的，不過大致的參數(shù)可以看出了。結(jié)構(gòu)優(yōu)化是用的學(xué)校云計算平臺算的，再用實驗室電腦做的單點能計算~~好像是這樣~~ 下面是文章的部分內(nèi)容，希望對應(yīng)助有幫助~~ The positive solvatochromism of the UV-Vis absorption of TPE-Fcs upon the increase in solvent polarity was found from the experiment. Quantum chemical calculations of the orbital energy, geometrical structure, absorption spectra, and first hyperpolarizability (β) values of the TPE-Fcs were carried out using density functional (DFT/B3LYP and TD-DFT) methods. The experimental results showed that the observed spectra were in good agreement with the calculated values. The calculated HOMO and LUMO energies showed that the compounds exhibit charge transfer that mediated by the metal center. …… In the present work, we have used density functional theory (DFT) at the Becke 3-Lee-Yang-Parr (B3LYP)/Genecp (Fe with Lanl2dz basis set and C, H, N, and O with 6-31G** basic set) basis set level for the computation of molecular structure and energies of the optimized structures in the ground state. The entire calculations were performed by using Gaussian09 program package. The absorption spectra of TPE-Fcs were calculated using the time-dependent density functional theory (TD-DFT) method from the gas phase optimized geometries. …… The enhancement of charge separation is known to favor large NLO responses. The electrostatic first hyperpolarizability (β) was calculated using the Gaussian 09 package. Based on the calculated electronic properties and geometries, the electrostatic first hyperpolarizability βμ were calculated using the DFT/B3LYP method. The βμ of the title compounds are shown in Table 4. The second-order optical susceptibility of the target compounds followed the order: βμ (TPE) < βμ (TPE-Fc) and βμ (Z) < βμ (E). This trend is attributed to the intermolecular charge-transfer of the TPE-Fc compounds. In the presence of the electron-rich diphenyl ether and diphenyl sulfide moiety as a strong donor-group and the cationic cyclopentadienyliron fragment as a strong acceptor-group led to a larger value of βμ (TPE-Fcs) than our previous study. This switching of electron delocalization directly affected the NLO coefficient, which could generate push–pull systems. Such systems favor the generation of large NLO responses. Sample Text |
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jiqiang
木蟲 (正式寫手)
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The dipole moment (μ), mean polarizability (α), and total first static hyperpolarizability (β) of TPE-Fcs were calculated in terms of x, y, z components, which are given by the following equations: μ=(μx2+μy2+μz2)1/2 (1) α=(αxx+αyy+αzz)/3 (2) β=(βx2+βy2+βz2)1/2 (3) βj=βjjj+∑(βjii+2βijj)/3 (i≠j; i, j=x, y, z) The β components of Gaussian output are reported on atomic units and therefore the calculated β components have been converted into electrostatic units βtot(esu) (1 a.u.=8.6393×10-33esu)[31]. 上次忘記給出這些內(nèi)容了，問題應(yīng)該是來自這兒的�。。� |
3樓2014-02-24 23:10:15
jiqiang
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2樓2014-02-22 11:35:24
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