这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版后一修订版两侧同时换到之后的修订记录 | ||
adf:nexafs_xanes [2019/12/08 23:39] – liu.jun | adf:nexafs_xanes [2020/12/02 16:44] – [优化$CH_2O$基态结构] liu.jun | ||
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行 5: | 行 5: | ||
以$CH_2O$为例: | 以$CH_2O$为例: | ||
====优化$CH_2O$基态结构==== | ====优化$CH_2O$基态结构==== | ||
- | 参考:[[adf: | + | 参考:[[adf: |
优化结束后,可以在level中查看感兴趣的内层电子,例如A1不可约表示中的最低能级,也就是1 A1,实际上就是O原子的1s轨道。 | 优化结束后,可以在level中查看感兴趣的内层电子,例如A1不可约表示中的最低能级,也就是1 A1,实际上就是O原子的1s轨道。 | ||
行 60: | 行 60: | ||
=====参考材料===== | =====参考材料===== | ||
* [[https:// | * [[https:// | ||
- | * [[https:// | + | * {{ :adf: |
- | * [[https:// | + | * {{ :adf: |
=====文献===== | =====文献===== | ||
* G. Fronzoni, R. De Francesco, and M. Stener, L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic time dependent density functional theory description with finite cluster model J. Chem. Phys., 137 2240308 (2012) | * G. Fronzoni, R. De Francesco, and M. Stener, L2,3 edge photoabsorption spectra of bulk V2O5: a two components relativistic time dependent density functional theory description with finite cluster model J. Chem. Phys., 137 2240308 (2012) | ||
* G. Barcaro, L. Sementa, A. Fortunelli, and M. Stener, Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations, | * G. Barcaro, L. Sementa, A. Fortunelli, and M. Stener, Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations, | ||
* G. Fronzoni, G. Balducci, R. De Francesco, M. Romeo, and M. Stener, Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study J. Phys. Chem. C, 116 18910-18919 (2012). | * G. Fronzoni, G. Balducci, R. De Francesco, M. Romeo, and M. Stener, Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study J. Phys. Chem. C, 116 18910-18919 (2012). |