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Results tagged with molecular-orbital-theory
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user 129992
Use of molecular orbital (MO) theory allows for an understanding of the observed properties (shape, reactivity) of molecules. The tag should be applied to all questions related to MO theory, from questions about the qualitative use of the theory to questions about the underlying quantum mechanics and applications in computational chemistry.
3
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Is there a difference between Hartree-Fock method and LCAO?
I have to dive in some quantum chemistry for a quantum machine learning project and I came across the so-called Hartree-Fock method.
In one of the reference I used, they considered electrons as indepe …
- 49
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Energy of a molecule using MOs diagram (case of CH4)
I'm trying to find the ground state energy of CH4 in order to compare it with simulations I made. I came across this diagram of energy (not sure it gives the true energies though, if you could confirm …
- 49