New answers tagged quantum-chemistry
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How to sloppy freeze a dihedral angle within a range in a Gaussian modredundant optimization?
I have a somewhat acceptable solution to this problem. As Martin said in the other answer, it's pretty much impossible to do it with sloppy restraints imposed from the beginning, because the way ...
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Why can we see color during d-d transition of electron?
There are multiple levels [actually, an infinite number, merging into a continuum] to which an electron can be raised in an atom. For example, see the Lyman series of levels in just a simple hydrogen ...
- 34.3k
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Is coupled cluster variational for two electrons?
Proposition.
Consider a quantum chemical system with $n$ electrons in $N$ spin orbitals. For any FCI wave function
$$| \Psi^{\mathrm{CI}} \rangle
= \left( 1 + \sum_{k=1}^n T_k \right)
|\Phi^\mathrm{HF}...
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Why do we only use the principal quantum number to calculate the energy of an electron in an H atom?
In the hydrogen atom, the energy of an electron depends only on the principal quantum number. But this is only true for the hydrogen atom. For all heavier atoms, the energy of an electron depends also ...
- 29.2k
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Why d orbitals oriented along $z^2$ axis assigned zero magnetic quantum number?
The $3d_{z^2}$ orbital, also known as the $3d_0$ orbital, does not have assigned a magnetic quantum number $m_l$. It is the solution of the Schrödinger equation with $n = 3, l = 2, m_l = 0$. If you ...
- 3,684
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Accepted
Why we seldon use Fermi Surfaces to explain chemical behaviour?
Well, the fact is that we do actually use it! Any serious course on Solid State Chemistry incorporates the concept of Fermi surfaces, and any application in chemical manufacturing within semiconductor ...
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