# Tag Info

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Yes, this is a beautiful question. As you said, in lower rows of the periodic table, there are relativistic effects for the electrons. That is, for core electrons in gold, the electrons are traveling at a significant fraction of the speed of light (e.g., ~58% for $\ce{Au}$ $\mathrm{1s}$ electrons). This contracts the Bohr radius of the $\mathrm{1s}$ ...

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See the footnotes I've included if you would like to see more of the detail behind a specific statement. The figure below compares the reflectance spectrum for silver and gold (let's forget about aluminum, it's not relevant to this discussion; also keep in mind that where reflectance is low, absorbance is high and vice-versa). The absorption (reduced ...

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This is a great question and I love it. Thank you for taking the time to not only post the question but each attempted response. I will try to address the parts of this question that I can at the moment. I will list, in order, your attempted answer along with my response. Carbene H2C: has two singlet configurations that contribute to the ground ...

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Disclaimer This post is some kind of a legacy post. Find the notation used in the question in the other answer. I added this proof as I was not entirely certain I understood the notation correctly. As it turned out, I did not. As a result I posted the complete derivation of RSPT up to second order, trying to guide anyone through it using a different notation....

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PBE The PBE functional${}^{[1]}$ belongs to the class of generalized gradient approximation (GGA) functionals for the exchange-correlation energy $E_{\mathrm{xc}}$. Considering that the dependence $E_{\mathrm{xc}}[\rho]$ may be non-local, i.e. $E_{\mathrm{xc}}$ may depend on the density $\rho$ at a given point (locality), but also on $\rho$ nearby (non-...

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First note that the acronym DFA I used in my comment originates from Axel D. Becke paper on 50 year anniversary of DFT in chemistry: Let us introduce the acronym DFA at this point for “density-functional approximation.” If you attend DFT meetings, you will know that Mel Levy often needs to remind us that DFT is exact. The failures we report at ...

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