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Results tagged with quantum-chemistry
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user 9830
Quantum chemistry is a subfield of quantum mechanics. Like its parent field, quantum chemistry focuses on understanding physical phenomena occuring at the atomic scale. Quantum chemistry however is more focused on providing useful descriptions of electronic structure to aid in understanding chemical problems (e.g. reactions, spectra, dynamics, ...).
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Band gap of Transition Metal Dichalcogenides
What phenomena is responsible for the shift of the nature of the band gap of transition metal dichalcogenides from being indirect band gaps to direct band gap material once it is slimmed down from bul …
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What determines the coefficients in the wavefunction of a hybrid orbital?
I was studying the hybridization of carbon atoms and I came to figure out that the $sp$ hybridization wavefunction is given as
$$|sp_{+}\rangle =\frac{1}{\sqrt{2}}\left(\psi_{2s}+\psi_{2p_x}\right)$$ …
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Band gap of fullerenes
From what I have read about fullerenes, the lower fullerenes like $\ce{C60}$ or $\ce{C70}$ have higher bandgaps around 3.5 eV or such, while the higher fullerenes have much smaller bandgaps of the ord …
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The difference between bonding and unpaired single electron radicals
I was wondering as to why would two unpaired single electron radicals form a bond. So, I tried to compute the added ground state energies of two particles in two distinct, yet identical boxes, The ene …
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