All Questions
4
questions
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are the exact and kohn-sham electron densities totally symmetric?
For any molecule with open or closed shells considering the electronic state to be the ground state:
Is the exact electron density totally symmetric?
is the Kohn-Sham electron density totally ...
1
vote
0
answers
57
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Stabilizing donor-acceptor interaction between orthogonal orbitals in the SN2 transition state?
For the $\mathrm{S_N2}$ reaction between chloroacetone and iodide, my professor has drawn a donor-acceptor interaction between the iodine lone pair attacking the Cl-substituted carbon and the π ...
4
votes
1
answer
349
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Molecular orbitals symmetry - states notation
I'm reading some papers and I'm repeatedly seeing the following notation of system states:
Could you, please, explain to me the meaning of it?
E.g. the state $B^2 \Sigma_u^+$ - I'm aware, that $\...
- 1,267
21
votes
2
answers
6k
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Jahn-Teller Distortions in Square Planar Complexes?
A Jahn-Teller distortion is predicted whenever a non-linear symmetric molecule has degenerate orbitals and has unequal electron occupation in those degenerate orbitals. Of course, this most often is ...
- 27.9k