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adf:uv_rel [2019/12/08 15:35] – [激发能] liu.jun | adf:uv_rel [2020/11/12 15:10] (当前版本) – 移除 liu.jun |
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======紫外可见吸收谱的计算(标量相对论:Scalar)====== | |
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本文使用AMS2019.301完成计算。 | |
=====参数设置===== | |
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{{ :adf:scalaruv01.png?600 }} | |
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{{ :adf:scalaruv02.png?600 }} | |
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注意,激发态数目实际上是吸收峰的数目,但是计算的时候,是从最长波区域往短波区域计算。因此,激发态数目影响到短波区域的峰数量、峰形。数目本身不太影响计算效率,但是对内存需求剧烈增加,一般较大的分子无法计算超过100个激发态,否则对内存的需求将达到T的量级。 | |
=====结果查看===== | |
====激发能==== | |
ADF LOGO > Output > Response properties > All Singlet-Singlet Excitation Energies:列出的是,考虑相对论对动能修正的S0→Sn激发能。 | |
<code> | |
All SINGLET-SINGLET excitation energies | |
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no. E/a.u. E/eV f tau/s Symmetry | |
------------------------------------------------------------------ | |
1: 0.10665 2.90211 0.4150E-03 0.6593E-05 A | |
2: 0.26528 7.21865 0.3270E-01 0.1352E-07 A | |
3: 0.27063 7.36421 0.9721E-02 0.4372E-07 A | |
4: 0.30725 8.36080 0.5446E-01 0.6054E-08 A | |
5: 0.31826 8.66037 0.1441E-02 0.2132E-06 A | |
6: 0.35925 9.77560 0.3040E-01 0.7932E-08 A | |
7: 0.36683 9.98187 0.1562 0.1481E-08 A | |
8: 0.38172 10.38719 0.9686E-01 0.2205E-08 A | |
9: 0.43523 11.84325 0.4239E-01 0.3876E-08 A | |
10: 0.46154 12.55910 0.3639E-03 0.4015E-06 A | |
11: 0.47561 12.94192 0.5803E-01 0.2371E-08 A | |
12: 0.48667 13.24309 0.2428 0.5412E-09 A | |
13: 0.51088 13.90176 0.1159 0.1029E-08 A | |
14: 0.51635 14.05058 0.9831E-01 0.1187E-08 A | |
15: 0.54045 14.70638 0.5258 0.2027E-09 A | |
16: 0.55899 15.21090 0.8406E-01 0.1185E-08 A | |
17: 0.58210 15.83986 0.1565 0.5870E-09 A | |
18: 0.59271 16.12847 0.6131E-01 0.1445E-08 A | |
19: 0.63510 17.28205 0.2801E-02 0.2755E-07 A | |
20: 0.64110 17.44527 0.3921E-01 0.1931E-08 A | |
21: 0.66294 18.03940 0.1323 0.5354E-09 A | |
22: 0.67142 18.27028 0.1909 0.3616E-09 A | |
23: 0.69102 18.80370 0.4534E-01 0.1438E-08 A | |
24: 0.71346 19.41419 0.7641E-01 0.8002E-09 A | |
25: 0.71855 19.55266 0.1406E-01 0.4286E-08 A | |
26: 0.72993 19.86253 0.1232 0.4741E-09 A | |
27: 0.74528 20.27998 0.2826E-01 0.1983E-08 A | |
28: 0.74794 20.35239 0.2573 0.2162E-09 A | |
29: 0.77749 21.15660 0.2768 0.1860E-09 A | |
30: 0.78865 21.46030 0.3642E-01 0.1374E-08 A | |
31: 0.80041 21.78017 0.3448E-02 0.1409E-07 A | |
32: 0.80070 21.78818 0.1902E-02 0.2552E-07 A | |
33: 0.82154 22.35536 0.1206 0.3823E-09 A | |
34: 0.82733 22.51274 0.2867 0.1586E-09 A | |
35: 0.84989 23.12681 0.4196E-01 0.1027E-08 A | |
36: 0.85020 23.13509 0.4741E-01 0.9082E-09 A | |
37: 0.86560 23.55408 0.7401E-01 0.5612E-09 A | |
38: 0.88217 24.00509 0.1160 0.3448E-09 A | |
39: 0.88297 24.02683 0.2533 0.1576E-09 A | |
40: 0.90015 24.49431 0.1242 0.3092E-09 A | |
</code> | |
其中tau为激发态的辐射跃迁寿命,其倒数为辐射跃迁速率 | |
==== 跃迁偶极矩==== | |
搜索“Transition dipole moments mu”即可看到跃迁偶极矩: | |
<code> | |
Transition dipole moments mu (x,y,z) in a.u. | |
(weak excitations are not printed) | |
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no. E/eV f mu (x,y,z) | |
------------------------------------------------------------------ | |
1 2.9021 0.41505E-03 -0.29345E-01 0.53687E-02 0.70339E-01 | |
2 7.2186 0.32703E-01 -0.16536 0.31192E-01 0.39572 | |
3 7.3642 0.97208E-02 0.13938 -0.17105 0.72070E-01 | |
4 8.3608 0.54456E-01 -0.28857 0.39954 -0.15148 | |
5 8.6604 0.14409E-02 0.31524E-01 -0.55885E-02 -0.75936E-01 | |
6 9.7756 0.30405E-01 0.12479 -0.18657E-01 -0.33322 | |
7 9.9819 0.15618 0.67294 -0.31093 0.29852 | |
8 10.387 0.96857E-01 0.10307 -0.60169 0.89172E-01 | |
9 11.843 0.42389E-01 0.33043 -0.12459 0.14623 | |
10 12.559 0.36387E-03 -0.17939E-01 0.25610E-02 0.29227E-01 | |
11 12.942 0.58034E-01 0.39465 0.28475E-01 0.16271 | |
12 13.243 0.24282 0.33293 -0.62746E-01 -0.79601 | |
13 13.902 0.11589 -0.45899 -0.31809 -0.16853 | |
14 14.051 0.98307E-01 -0.20190 0.33075E-01 0.49368 | |
15 14.706 0.52581 -0.77860 0.83806 -0.38833 | |
16 15.211 0.84062E-01 0.17902 -0.32015E-01 -0.43875 | |
17 15.840 0.15647 0.24855 -0.43934E-01 -0.58267 | |
18 16.128 0.61307E-01 -0.33795 -0.15020 -0.13559 | |
19 17.282 0.28013E-02 -0.31820E-01 0.59750E-02 0.74618E-01 | |
20 17.445 0.39207E-01 -0.27793 0.25082E-01 -0.11773 | |
21 18.039 0.13227 0.49523 0.12308 0.19718 | |
22 18.270 0.19092 -0.38694 -0.51189 -0.12162 | |
23 18.804 0.45338E-01 0.12230 -0.25448E-01 -0.28777 | |
24 19.414 0.76412E-01 0.17861 -0.34408 0.10177 | |
25 19.553 0.14065E-01 -0.15448 -0.44818E-01 -0.59072E-01 | |
26 19.863 0.12321 0.18822 -0.32541E-01 -0.46551 | |
27 20.280 0.28258E-01 0.92746E-01 -0.19286E-01 -0.21886 | |
28 20.352 0.25735 -0.51767 0.43256 -0.24703 | |
29 21.157 0.27682 -0.40279 0.57160 -0.21238 | |
30 21.460 0.36423E-01 0.10135 -0.19660E-01 -0.24211 | |
31 21.780 0.34479E-02 0.19106E-01 0.74680E-02 -0.77722E-01 | |
32 21.788 0.19023E-02 0.41146E-01 -0.42892E-01 -0.55616E-02 | |
33 22.355 0.12062 -0.43173 -0.64833E-01 -0.17216 | |
34 22.513 0.28669 0.27556 -0.51421E-01 -0.66424 | |
35 23.127 0.41962E-01 -0.20501 -0.16235 -0.75315E-01 | |
36 23.135 0.47410E-01 0.11179 -0.19810E-01 -0.26600 | |
37 23.554 0.74015E-01 0.13710 -0.24869E-01 -0.32992 | |
38 24.005 0.11599 -0.18824 0.11931E-01 0.40205 | |
39 24.027 0.25335 0.41691 0.48077 0.15948 | |
40 24.494 0.12422 0.17620 -0.28510E-01 -0.41850 | |
</code> | |
====图谱==== | |
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SCM - Spectra | |
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{{ :adf:scalaruv03.png?600 }} | |
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列表中每一行,对应吸收峰的一个峰,点击将显示该吸收峰的来源,例如上图,表示该吸收峰是8a轨道跃迁到9a轨道。可以通过SCM - level查看能级图对照得到,实际上就是HOMO跃迁到LUMO。 | |
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* 计算有机物的紫外可见吸收谱,往往使用B3LYP能得到很好的结果,但该泛函不适用于多金属中心体系 | |
* 选择菜单栏Axes - Molar Adsorption Coefficient,将显示摩尔吸收系数 | |