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adf:fukui2020 [2023/09/10 22:41] – [数值结果] liu.jun | adf:fukui2020 [2023/09/10 23:12] (当前版本) – [Conceptual DFT计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)] liu.jun |
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======计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)====== | ======Conceptual DFT计算福井函数(FuKui函数)、简缩福井函数(Condensed FuKui Function)====== |
关键词:FuKui Function,Condensed Fukui Function, Local Fukui Function | 关键词:FuKui Function,Condensed Fukui Function, Local Fukui Function,Conceptual DFT |
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主任务COFuKui: | 主任务COFuKui: |
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SCM > Output > Properties > Conceptual DFT(FDL) ,可以看到全局指数: | SCM > Output > Properties > Conceptual DFT(FDL) ,可以看到: |
| ===1,全局指数:=== |
<code> | <code> |
GLOBAL DESCRIPTORS | GLOBAL DESCRIPTORS |
Net electrophilicity = 0.338 | Net electrophilicity = 0.338 |
</code> | </code> |
| 即: |
| * plus体系的化学势(plus体系与当前体系的能量差) |
| * minus体系的化学势(minus体系与当前体系的能量差) |
| * 当前性体系的化学势 |
| * Mulliken电负性 |
| * 电子的硬度 |
| * 电子的软度 |
| * 亲电指数 |
| * 等等 |
| <color blue>**ADF计算这些量的含义与用途参考文献:**</color> |
| * G. Hoffmann, V. Tognetti and L. Joubert, J. Mol. Model. 24, 281 (2018) |
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| 后面分别基于Hirshfeld、Mulliken、Voronoi、QTAIM分割电荷方法而产生的分析结果。 |
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| ===2,基于Hirshfeld:=== |
以及分别基于Hirshfeld、Mulliken、Voronoi、QTAIM分割电荷方法而产生的分析结果。 | |
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===基于Hirshfeld:=== | |
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<code> | <code> |
C(1) 0.337 -0.305 | C(1) 0.337 -0.305 |
O(2) 0.163 -0.195 | O(2) 0.163 -0.195 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
| 包括每个原子的正则系综主要原子描述符、巨正则系综主要原子描述符、复合FuKui函数、复合双描述符、简缩局部亲电与亲核指数。 |
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| ===3,基于Mulliken电荷分割方法的结果:=== |
| <code> |
| Mulliken Partitioning |
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| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
| |
| Atom f+ f- f0 f(2) |
| C(1) 0.727 0.674 0.701 0.053 |
| O(2) 0.273 0.326 0.299 -0.053 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 0.000 |
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| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
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| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.346 1.248 1.297 0.182 |
| O(2) 0.506 0.604 0.555 -0.182 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 0.000 |
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| Please note that s(2)=S^2*f(2) (approximation) |
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| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
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| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.364 0.049 |
| O(2) -0.000 -0.176 0.018 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
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| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
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| Atom w*f(2) S*f(2) S^2*f(2) |
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| C(1) 0.004 0.098 0.182 |
| O(2) -0.004 -0.098 -0.182 |
| -------------------------------------------------------------- |
| Total 0.000 0.000 0.000 |
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| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
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| Atom electro nucleo |
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| C(1) 0.370 -0.330 |
| O(2) 0.130 -0.170 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
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| ===4,基于Voronoi的电荷分割方法的结果=== |
| <code> |
| Vorono? Partitioning |
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| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
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| Atom f+ f- f0 f(2) |
| C(1) 0.662 0.598 0.630 0.064 |
| O(2) 0.338 0.402 0.370 -0.064 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 -0.000 |
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| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
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| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.226 1.107 1.167 0.219 |
| O(2) 0.626 0.744 0.685 -0.219 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 -0.000 |
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| Please note that s(2)=S^2*f(2) (approximation) |
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| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
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| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.323 0.045 |
| O(2) -0.000 -0.217 0.023 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
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| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
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| Atom w*f(2) S*f(2) S^2*f(2) |
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| C(1) 0.004 0.119 0.219 |
| O(2) -0.004 -0.119 -0.219 |
| -------------------------------------------------------------- |
| Total -0.000 -0.000 -0.000 |
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| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
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| Atom electro nucleo |
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| C(1) 0.339 -0.291 |
| O(2) 0.161 -0.209 |
| -------------------------------------------- |
| Total 0.500 -0.500 |
| </code> |
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| ===5,基于QTAIM分割方法的结果=== |
| <code> |
| QTAIM Partitioning |
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| MAIN ATOMIC DESCRIPTORS: CANONICAL ENSEMBLE |
| =========================================== |
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| Atom f+ f- f0 f(2) |
| C(1) 0.668 0.504 0.586 0.164 |
| O(2) 0.332 0.496 0.414 -0.164 |
| -------------------------------------------------------------------------------- |
| Total 1.000 1.000 1.000 0.000 |
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| MAIN ATOMIC DESCRIPTORS: GRAND CANONICAL ENSEMBLE |
| ================================================= |
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| Atom S*f+ S*f- S*f0 s(2) |
| C(1) 1.237 0.933 1.085 0.562 |
| O(2) 0.615 0.919 0.767 -0.562 |
| -------------------------------------------------------------------------------- |
| Total 1.852 1.852 1.852 0.000 |
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| Please note that s(2)=S^2*f(2) (approximation) |
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| COMPOSITE FUKUI FUNCTIONS |
| ========================= |
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| Atom mu+*f+ mu-*f- w*f+ |
| C(1) -0.000 -0.272 0.045 |
| O(2) -0.000 -0.268 0.022 |
| -------------------------------------------------------------- |
| Total -0.000 -0.540 0.068 |
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| COMPOSITE DUAL DESCRIPTORS |
| ========================== |
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| Atom w*f(2) S*f(2) S^2*f(2) |
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| C(1) 0.011 0.304 0.562 |
| O(2) -0.011 -0.304 -0.562 |
| -------------------------------------------------------------- |
| Total 0.000 0.000 0.000 |
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| CONDENSED LOCAL ELECTROPHILICITY AND NUCLEOPHILICITY |
| ==================================================== |
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| Atom electro nucleo |
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| C(1) 0.355 -0.232 |
| O(2) 0.146 -0.269 |
-------------------------------------------- | -------------------------------------------- |
Total 0.500 -0.500 | Total 0.500 -0.500 |