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General Questions and Answers / Explanation of optical spectrum
« on: May 31, 2024, 21:02 »
Hello
I have calculated the optical spectra of two similar molecules and obtained their susceptibility tensors. Their susceptibilities are different and I need to explain the reason of the difference. I checked the ATK manual (We're using v. 2020) and the Kubo-Greenwood formula is given. Which terms in the KG formula affects the value of susceptibility? How can I explain the difference of susceptibilities using KG formula (perhaps accessing the terms in ATK that affect the susceptibility values)? I have checked the references given in the manual and couldn't find the same formula in those references.
Thanks.
I have calculated the optical spectra of two similar molecules and obtained their susceptibility tensors. Their susceptibilities are different and I need to explain the reason of the difference. I checked the ATK manual (We're using v. 2020) and the Kubo-Greenwood formula is given. Which terms in the KG formula affects the value of susceptibility? How can I explain the difference of susceptibilities using KG formula (perhaps accessing the terms in ATK that affect the susceptibility values)? I have checked the references given in the manual and couldn't find the same formula in those references.
Thanks.