| 查看: 3417 | 回复: 10 | |||||||
| 【奖励】 本帖被评价8次，作者valenhou001增加金币 6.4 个 | |||||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||||||
[资源]
轨道对称性标记的理解
|
|||||||
|
各种电子轨道、分子轨道或振动频率对称性标记的含义和理解： 1. Mulliken Symmetry Labels：可参考这里: http://chemistry.umeche.maine.edu/Modeling/mulliken.html http://www.cup.uni-muenchen.de/ch/compchem/geom/point3.html 更详细的，可参考原始的文献： R. S. Mulliken, J. Chem. Phys. 23, 1997 (1955); http://dx.doi.org/10.1063/1.1740655 Report on Notation for the Spectra of Polyatomic Molecules (这篇文章出版的时候，作者名没有写上去。作者注明在：J. Chem. Phys. 24, 1118 (1956)一文的右下角勘误里。) Reflection through an inversion center: u and g symmetry Taking the molecule center of mass as origin of coordinates, consider the change of all electrons' position from (xi, yi, zi) to (−xi, −yi, −zi). If the resulting wave function is unchanged, it is said to be gerade (German for even); if the wave function changes sign then it is said to be ungerade (odd). For a molecule with a center of inversion, all orbitals will be symmetric or antisymmetric. The resulting wavefunction for the whole multielectron system will be gerade if an even number of electrons is in ungerade orbitals, and ungerade if there is an odd number of electrons in ungerade orbitals, independently of the number of electrons in gerade orbitals. |
回复此楼» 收录本帖的淘帖专辑推荐
 基础知识 | condensed matter physics | MS资源 培训、总结 | dragonlxd的专辑 |
| 量子化学计算与使用经验 |
» 猜你喜欢
假如你的研究生提出不合理要求
已经有4人回复
-
论文终于录用啦！满足毕业条件了
已经有27人回复
-
所感
已经有3人回复
-
要不要辞职读博？
已经有7人回复
-
不自信的我
已经有11人回复
-
北核录用
已经有3人回复
-
实验室接单子
已经有3人回复
-
磺酰氟产物，毕不了业了！
已经有8人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有10人回复
-
26申博（荧光探针方向，有机合成）
已经有4人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- H/D交换的意思
已经有7人回复
- 【文献学习】Li,Na掺杂ZnO空穴的杂化密度泛函计算(PRB，2009)
已经有21人回复
- 在网上求助计算化学问题时的注意事项-Sobereva
已经有6人回复
- 【求助】关于分子对称性、群论和原子轨道
已经有7人回复
- 【求助】MUSIC的MD模块计算甲烷在IRMOF-1上的扩散系数
已经有11人回复
- 【求助】怎样用vasp正确的做出晶体场中的t2g-eg轨道PDOS?
已经有23人回复
- 【求助】高斯计算高对称性分子轨道有问号
已经有11人回复
- 【转帖】MS中原子对前线轨道贡献的计算实例
已经有29人回复
9楼2013-10-01 22:24:53
|
Symbol Property A symmetric with respect to rotation around the principal rotational axis (one dimensional representations) B anti-symmetric with respect to rotation around the principal rotational axis (one dimensional representations) E degenerate (German: entartet; two dimensional representations, e.g. in systems with higher order principal axes) subscript 1 symmetric with respect to a vertical mirror plane perpendicular to the principal axis subscript 2 anti-symmetric with respect to a vertical mirror plane perpendicular to the principal axis subscript g symmetric with respect to a center of symmetry (German: "gerade"  subscript u anti-symmetric with respect to a center of symmetry (German: "ungerade) prime (') symmetric with respect to a mirror plane horizontal to the principal rotational axis double prime ('') anti-symmetric with respect to a mirror plane horizontal to the principal rotational axis |
2楼2013-10-01 13:30:42
3楼2013-10-01 13:31:38
5楼2013-10-01 15:07:03