| 查看: 777 | 回复: 5 | ||
[求助]
激发态计算
|
| 问题是这样的，一篇文章写到excited at 340nm，那我做计算的话，激发态是不是该选与这个值比较接近的root来做激发态的优化，进而计算荧光？而不去考虑计算中的谐振强度f的大小。也就是说已经有了实验激发波长的话该如何计算荧光呢？在此先谢过各位了。 |
回复此楼» 猜你喜欢
求助火焰封管的时候管子炸了
已经有1人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有110人回复
-
七嗪类物质合成求助
已经有0人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
调剂招生
已经有5人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
2楼2011-12-26 01:28:13
3楼2011-12-26 16:43:25
【答案】应助回帖
感谢参与，应助指数 +1
|
in the experiment, we usaually use single excitation to irradiate the sample to get the emission spectrum, such as flourescence and phosphorescence. In this case, I will calculate the UV-Vis absorption of the ground state molecule to see if there is overlap between the calculated absorption band and exictation light at 340nm. I believe there is. The phosphorescence is the emission spectrum from triplet state T1 to ground state. so, no matter what the excitation light you used, if there is phosphorescence emission, the spectrum should be the same for the same molecule. this is my 2 cents. |
4楼2011-12-28 00:24:38
5楼2011-12-28 19:27:45
【答案】应助回帖
|
The absorption and emission of light direct correlate to the energy differences between the state. Think about how can you get the full uv-vis absorption spectrum from calculation for a molecule. For emission, we match the first excitation to the experimental data. (I might be wrong.) If you read something about dual photon excitation, that will give you a better understanding to your question. |
6楼2011-12-28 21:56:10
