I was calculating the UV-Vis spectra of a particular compound, the value of lamda max was 514 and the electronic transitions that are favorable for this wavelength are HOMO-LUMO (92%), then the HOMO-LUMO gap must be equal to 514 nm? Because I got a 0.08559 value in hartrees equivalent to 532 nm.
Hello Johan,
Regarding experimental papers the band gap energy is equal to the onset of the absorption band (from low to high energy). According the above, the absorption band of maximun lamda should start in 532 nm. If you want, you can call me.
Best regards.
Rody
The energy gap (Eg) = hc/ lamda = 1240/532 (eV) = 2.33 eV = 2.33/27.21 = 0.08559 a. u.
The energy gap (Eg) = hc/ lamda = 1240/532 (eV) = 2.33 eV = 2.33/27.21 = 0.08559 a. u.
The energy gap (Eg) = hc/ lamda = 1240/532 (eV) = 2.33 eV = 2.33/27.21 = 0.08559 a. u.
Here you can find good explanation and band gap calculator,
http://www.instanano.com/characterization/theoretical/uv-vis-spectroscopy-band-gap-calculation/
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