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kingleaves金蟲 (小有名氣)
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[求助]
激發(fā)態(tài)計(jì)算
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| 問(wèn)題是這樣的，一篇文章寫到excited at 340nm，那我做計(jì)算的話，激發(fā)態(tài)是不是該選與這個(gè)值比較接近的root來(lái)做激發(fā)態(tài)的優(yōu)化，進(jìn)而計(jì)算熒光？而不去考慮計(jì)算中的諧振強(qiáng)度f(wàn)的大小。也就是說(shuō)已經(jīng)有了實(shí)驗(yàn)激發(fā)波長(zhǎng)的話該如何計(jì)算熒光呢？在此先謝過(guò)各位了。 |
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【答案】應(yīng)助回帖
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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樓2011-12-28 21:56:10
2樓2011-12-26 01:28:13
kingleaves
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3樓2011-12-26 16:43:25
【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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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樓2011-12-28 00:24:38
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