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5 votes

Is tetraoxidocobaltate(V) low-spin

The answer, at least for potassium tetraoxidocolbate(V) in dilute tripotassium phosphate solid solution, appears to be high-spin despite the high oxidation state of the cobalt. Brendel and Klemm[1] ...
Oscar Lanzi's user avatar
3 votes

What happened to the Klopman - Salem equation?

Although its importance from a "conceptual" point of view (it justifies both the frontier orbitals theory and the hard and soft acids and bases theory) this equation is very rarely used in ...
cocchi's user avatar
  • 31
3 votes

Group theoretical condition for an integral to be zero

I was not completely happy with any answer so far, so here is my take on this: We consider some integral $$ \int_{\Omega} f d\Omega $$ over some volume $\Omega$, ideally over $\mathbb{R}^d$, where $d$ ...
Trond Saue's user avatar
3 votes

Is density functional theory an ab initio method?

As already answered in the MatterModeling Stack Exchange, I think there is one aspect missing, and here I would like to quote my late PhD supervisor Jaap Snijders. The most important aspect to know if ...
MSwart's user avatar
  • 131
2 votes

Can the ionisation energy of hydrogen be calculated using Coloumb’s Law?

Yes, the ionization energy of hydrogen can be calculated using Coulomb's law for the potential energy, but you must also take into account the kinetic energy. In Bohr's model, the electron in the ...
Pallas's user avatar
  • 815
2 votes

How to Determine the State of Matter of a Molecule

Most likely it would be a gas at RT and p. Other simple non-metal oxides in the same row ($\ce{CO2}$, $\ce{N2O}$, $\ce{NO}$, $\ce{NO2}$, $\ce{OF2}$) are gases. The central atoms are "hard" ...
Buck Thorn's user avatar
  • 22.5k
2 votes

Minimum volume of benzene with percentage yield

If all the reactions were to give 100% yield then you would need $\pu{5,7778g}$ of benzene to get $\pu{10g}$ of N-phenylacetamide, but since only $\pu{35,2g}$ out of $\pu{100g}$ of benzene actually ...
GabrielAlx's user avatar
1 vote

Doubt on vibronic transitions

There are two effects, vibronic transitions and vibronic coupling. In the BO approximation the wavefunction is a product of electronic $\psi$ and vibrational $\chi$ wavefunctions, for the ground state ...
porphyrin's user avatar
  • 30.8k
1 vote

Why does Euler's Number appear in so many equations?

Euler's number $e$ as such is less prominent than the exponential function $f(x)=\exp(x)$. It is this function, not $e$, that appears widely. For instance, the exponential function appears ...
Oscar Lanzi's user avatar
1 vote

Troubleshooting an AutoDock Vina error on Chimera: “Could not find an atomic number for Hn Hn”

I have the same error for thyroxine (T44.mol2). Definitely two hydrogens on the amine nitrogen. From the mol2 file: ...
Bruce Milthorpe's user avatar

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