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求助：修改一段话（汉译英）
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第三章：通过对分子动力学模拟得到的无定形体系mer-Alq3结构为研究对象，用DFT方法计算了无定形mer-Alq3体系中分子的位点能，孤立轨道法计算了体系的电荷转移积分，同时考虑了分子的长程相互作用/库仑相互作用和偶极引起的极化作用对位点能的影响（极化位点能），又计算了极化位点能和没有极化的位点能的关联效应。结果说明了库仑相互作用对位点能的影响比较大，表明这种弱相互作用不能忽视。还说明了考虑库仑相互作用后，位点能的关联效应更好，在计算电子和空穴迁移率时，不能忽视分子之间的极化/库仑相互作用。最后用孤立轨道法计算了体系的电荷转移积分，UFF力场得到的电子转移积分比空穴转移积分大，而Dreiding力场得到的空穴转移积分比电子转移积分大。 In chapter three,: the molecular dynamics simulation of amorphous system get mer-Alq3 structure as the object of study and using the DFT method to calculate the amorphous mer-Alq3 system molecules can sites, isolated orbital method is applied to calculate the charge transfer of the system, taking into consideration the molecular structure of interaction/coulomb interaction and dipole cause polarization effect of the influence of the site can (polarization sites), and calculated the polarization sites can and no polarization of the Correlation effect. The results show that the coulomb interaction on the site can influence , showed that the weak interaction can't ignore. Consider also that the coulomb interaction, site of the associated effect can better, in the calculation of electronic and hole mobility, cannot ignore the polarization between the molecules/coulomb interaction. The last with isolated orbital method is applied to calculate the charge transfer of system, UFF force get the electronic transfer point more than hole transfer large, and Dreiding force field of hole transfer more than by electronic transfer 。 麻烦修改一下上面翻译的这段英文，谢谢 |
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dream1021: 金币+50, 翻译EPI+1 2012-04-18 08:35:25
dream1021: 金币+50, 翻译EPI+1 2012-04-18 08:35:25
| In chapter three, amorphous system mer-Alq3 structure, obtained by the molecular dynamics simulation, is used as the object of study. We have calculated molecules can sites of the amorphous mer-Alq3 system by DFT method, and the charge transfer of the system by isolated orbital method. When taking the molecular long-range interaction /coulomb interaction and the effect on the site energy (polarization sites) by polarization caused by dipole into consideration, we also have calculated the polarization sites energy and the correlation effect without polarization. The results show that the coulomb interaction has great effect on the site, so that the weak interaction can't be ignored. It also shows that after taking coulomb interaction into consideration, the associated effect can be better. When calculating electron and hole mobility, we cannot ignore the polarization between the molecules/coulomb interaction. We have calculated the charge transfer of system by isolated orbital method, wherein the electronic transfer integral obtained by UFF force is bigger than hole transfer integral, and the hole transfer integral obtained by Dreiding force field is bigger than the electron transfer integral. |
2楼2012-04-17 17:59:00