We won’t get emission spectra, we only get emission one emission energy by emission calculation. For more details please visit this video: ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-CM_Zc82k9JY.htmlsi=orBQTbU1zQNPvGJH Thank you for your support and comments. Please subscribe to our channel and share to your friends, thank you
I did the same calculation for a system that I need, I found the emission wavelength is identical to the absorption peak 383.9 nm. I don't know what is the wrong?
check with experimental results, change Functional and basis set and do emission, if you want do do fluorescence follow this video, if you are doing Phosphorescence you have to do differently, see my another video, ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-CM_Zc82k9JY.html
@@dbinfotech I did the same as in the video, the values of first 5 excited states are the same as the the peaks in the uv-vis. At least the first one should be higher than the corresponding uv-vis, which doesn't happen in my case. The basis set and the method are the same in the uv& emission calculation, so it should give me the logical trend
Sir, while we calculate the emission spectra in gaussian, we get the HOMO to LUMO transition in the output file ( here 117 to 118) but in most of the research articles they write it like: LUMO to HOMO transition for emission ( in the SI of the mentioned paper they also wrote 118 to 117) and they mention about their oscillator strength. So, while calculating emission spectra is it okay to write the HOMO to LUMO transition as LUMO to HOMO transition? Or we have to perform any other calculation?
In fluorescence emission, GENERALLY first electrons exited from HOMO (S0 state) to LUMO (S1 state) this is called absorption. In emission what will actually occur S1 state emits the energy and comes to the Ground state (S0). I also don’t know surly, I think , in exited states (S1) electrons (LUMO) transfer to ground state (S0), HOMO, Due to this they are writing LUMO to HOMO Transition. This answer may helpful to you, thank you 😊
@@dbinfotech thank you for your reply. Yes, in emission transition occurs from s1 to s0, but as in gaussian it reports the s0 to s1 transition during emission calculation instead of s1 to s0, therefore I got confused.
Please watch these two videos and it UV VIS AND EMISSION STUDIES. ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-fsd55cP3ObA.htmlsi=H2P1ALWbbk899nSN ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-CM_Zc82k9JY.htmlsi=PR0NZhcsLYA1iVfJ
Hello Sir, can you explain how optimizing a structure in the excited state yields fluorescence emission. How does it emit? I am currently working in this area and I am desperate to understand. Please respond as soon as possible. Thanks.
plz make an video on how to find oxygen reduction reaction (ORR) overpotential value , Using VASP. using reaction coordinates after frequency calculations. plz send here your email address. Thank you dear 🎉
