 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 11 | 1/1 | 返回列表 |
| 查看: 3529 | 回復(fù): 10 | |||||||
| 【獎勵】 本帖被評價8次，作者valenhou001增加金幣 6.4 個 | |||||||
valenhou001至尊木蟲 (職業(yè)作家)
|
[資源]
軌道對稱性標(biāo)記的理解
|
||||||
|
各種電子軌道、分子軌道或振動頻率對稱性標(biāo)記的含義和理解： 1. Mulliken Symmetry Labels：可參考這里: http://chemistry.umeche.maine.edu/Modeling/mulliken.html http://www.cup.uni-muenchen.de/ch/compchem/geom/point3.html 更詳細(xì)的，可參考原始的文獻： 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 (這篇文章出版的時候，作者名沒有寫上去。作者注明在：J. Chem. Phys. 24, 1118 (1956)一文的右下角勘誤里。) 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. |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 基礎(chǔ)知識 | condensed matter physics | MS資源 培訓(xùn)、總結(jié) | dragonlxd的專輯 |
| 量子化學(xué)計算與使用經(jīng)驗 |
» 猜你喜歡
材料調(diào)劑
已經(jīng)有9人回復(fù)
-
311（085601）求調(diào)劑
已經(jīng)有5人回復(fù)
-
307分求調(diào)劑
已經(jīng)有6人回復(fù)
-
085601英二數(shù)二求調(diào)劑 總分325
已經(jīng)有3人回復(fù)
-
求調(diào)劑
已經(jīng)有10人回復(fù)
-
生醫(yī)工0831調(diào)劑求推薦
已經(jīng)有6人回復(fù)
-
生物學(xué)296求調(diào)劑
已經(jīng)有12人回復(fù)
-
一志愿武理材料工程302調(diào)劑環(huán)化或化工
已經(jīng)有4人回復(fù)
-
286分調(diào)劑
已經(jīng)有12人回復(fù)
-
復(fù)試調(diào)劑
已經(jīng)有3人回復(fù)
» 本主題相關(guān)商家推薦: (我也要在這里推廣)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- H/D交換的意思
已經(jīng)有7人回復(fù)
- 【文獻學(xué)習(xí)】Li,Na摻雜ZnO空穴的雜化密度泛函計算(PRB，2009)
已經(jīng)有21人回復(fù)
- 在網(wǎng)上求助計算化學(xué)問題時的注意事項-Sobereva
已經(jīng)有6人回復(fù)
- 【求助】關(guān)于分子對稱性、群論和原子軌道
已經(jīng)有7人回復(fù)
- 【求助】MUSIC的MD模塊計算甲烷在IRMOF-1上的擴散系數(shù)
已經(jīng)有11人回復(fù)
- 【求助】怎樣用vasp正確的做出晶體場中的t2g-eg軌道PDOS?
已經(jīng)有23人回復(fù)
- 【求助】高斯計算高對稱性分子軌道有問號
已經(jīng)有11人回復(fù)
- 【轉(zhuǎn)帖】MS中原子對前線軌道貢獻的計算實例
已經(jīng)有29人回復(fù)
valenhou001
至尊木蟲 (職業(yè)作家)
- 1ST強帖: 13
- 應(yīng)助: 241 (大學(xué)生)
- 金幣: 25701.7
- 帖子: 3782
- 在線: 873.8小時
- 蟲號: 1007127
|
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樓2013-10-01 13:30:42
valenhou001
至尊木蟲 (職業(yè)作家)
- 1ST強帖: 13
- 應(yīng)助: 241 (大學(xué)生)
- 金幣: 25701.7
- 帖子: 3782
- 在線: 873.8小時
- 蟲號: 1007127
3樓2013-10-01 13:31:38
sars518
木蟲 (著名寫手)
- 1ST強帖: 6
- 應(yīng)助: 29 (小學(xué)生)
- 貴賓: 0.119
- 金幣: 3360.2
- 帖子: 2641
- 在線: 2213.2小時
- 蟲號: 539209
5樓2013-10-01 15:07:03
7樓2013-10-01 18:02:42
8樓2013-10-01 22:04:38
9樓2013-10-01 22:24:53
簡單回復(fù)
安德4樓
2013-10-01 14:57
回復(fù)
五星好評 
2013-10-01 15:36
回復(fù)
五星好評
wufengseu10樓
2013-12-17 17:46
回復(fù)
五星好評 支持！！
IK_kikyo11樓
2021-05-18 16:36
回復(fù)
五星好評
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 valenhou001 的主題更新
| 11 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 085601英二數(shù)二求調(diào)劑 總分325 +3 | 余航航 2026-03-31 | 3/150 |
|
|---|---|---|---|---|
|
|
[考研] 080500-315分復(fù)試調(diào)劑 +8 | 上岸3821 2026-03-31 | 8/400 |
|
|
|
[考研] 330分求調(diào)劑 +6 | qzenlc 2026-03-29 | 6/300 |
|
|
|
[考研] 材料工程專碩求調(diào)劑 +10 | hyl3153942 2026-03-29 | 10/500 |
|
|
|
[考研] 一志愿西交大080500材料學(xué)碩349 +5 | jqx1258 2026-03-31 | 6/300 |
|
|
|
[考研] 294分080500材料科學(xué)與工程求調(diào)劑 +9 | 柳溪邊 2026-03-26 | 9/450 |
|
|
[考研] 287求調(diào)劑 +17 | land xuxu 2026-03-26 | 17/850 |
|
|
|
[考研] 313求調(diào)劑 +6 | 賣個關(guān)子吧 2026-03-31 | 6/300 |
|
|
|
[考研] 求調(diào)劑 +4 | 研s. 2026-03-25 | 4/200 |
|
|
|
[考研] 一志愿食品科學(xué)與工程083200求調(diào)劑 +4 | XQTJZ 2026-03-30 | 4/200 |
|
|
|
[考研] 317求調(diào)劑 +8 | 十閑wx 2026-03-24 | 8/400 |
|
|
|
[考研] 0703一志愿9，初試成績：338，四六級已過，有科研經(jīng)歷，求調(diào)劑！ +7 | Zuhui0306 2026-03-25 | 7/350 |
|
|
|
[考研] 337求調(diào)劑 +6 | 《樹》 2026-03-29 | 6/300 |
|
|
|
[考研] 086000生物與醫(yī)藥調(diào)劑 +5 | Feisty。 2026-03-28 | 9/450 |
|
|
|
[考研] 332求92調(diào)劑 +8 | 蕉蕉123 2026-03-28 | 8/400 |
|
|
|
[考研] 356求調(diào)劑 +4 | gysy?s?a 2026-03-28 | 4/200 |
|
|
|
[考研] 283求調(diào)劑 +3 | A child 2026-03-28 | 3/150 |
|
|
|
[考研]
 一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑
+10
|
y7czhao 2026-03-26 | 10/500 |
|
|
|
[考研] 求調(diào)劑 +6 | 蘆lty 2026-03-25 | 7/350 |
|
|
|
[考研] 材料求調(diào)劑 +5 | .m.. 2026-03-25 | 5/250 |
|