| 查看: 3559 | 回复: 10 | |||||||
| 【奖励】 本帖被评价8次，作者valenhou001增加金币 6.4 个 | |||||||
[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
一志愿中科大材料与化工，353分还有调剂学校吗
已经有4人回复
-
294求调剂
已经有9人回复
-
恳请有学校收留
已经有6人回复
-
求调剂推荐
已经有8人回复
-
0854求调剂
已经有14人回复
-
300求调剂
已经有9人回复
-
291求调剂
已经有7人回复
-
289 分105500药学专硕求调剂(找B区学校)
已经有4人回复
-
初试324 中药学 一志愿天中医 求调剂
已经有3人回复
-
药学求调剂
已经有14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
|
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
7楼2013-10-01 18:02:42
8楼2013-10-01 22:04:38
9楼2013-10-01 22:24:53
简单回复
安德4楼
2013-10-01 14:57
回复
五星好评 
2013-10-01 15:36
回复
五星好评
wufengseu10楼
2013-12-17 17:46
回复
五星好评 支持！！
IK_kikyo11楼
2021-05-18 16:36
回复
五星好评
