The quantum-chemistry tag has no wiki summary.
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Degeneracy of orbitals?
Why is that in an external magnetic field(uniform) the degeneracy of d,f orbitals is lost but the degeneracy of p orbitals remain intact if the main cause of losing degeneracy is the difference in ...
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Approximation of electron density of a small molecule
Starting point for Quantum Theory of Atoms in Molecules (AIM) is the electron density $\rho(r)$. It could be determined experimentally (X-ray diffractions). I want to know how can we estimate them ab ...
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Atomic structure
In the molecular orbital theory, the fact that a bonding and antibonding molecular orbitals have different energies is accompanied by the fact that the energy by which the bonding is lowered is less ...
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Database for molecular dipole transition moments?
I'm looking for the dipole transition matrix elements for electronic transitions between the ground and excited states of the carbon dioxide cation, $\text{CO}_2^+$, that is, objects like
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Quantum dot band gap energy equation
I have been looking into certain approximations for band gap energies in quantum dots and have found this paper (Band-structure-corrected local density approximation study of semiconductor quantum ...
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Intrinsic Reaction Coordinate - What does 'Connectivity' really mean?
I am currently in the process of connecting transition state (TS) structures to other minima in order to determine a reaction pathway. Now I understand the basic concepts of this method. You start ...
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Why are these molecular orbitals invalid for hexatriene?
Here are the MOs (more accurately, the breakdown of the MOs) for conjugated hexatriene:
Now, when first asked to draw the MOs myself, I drew this one for $\psi_3$:
It still has two nodes, and is ...
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Good introductory books on quantum chemistry [closed]
What's a good book to start learning about quantum chemistry , and how much math do i need to know?
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Naming of quantum chemistry basis sets
For some DFT calculations I performed with localized (Gaussian) basis sets, I wonder how the basis sets I used are properly named. The names I could gather are:
H, C and O: 6-311G(d,p)
Al: 8-511G*
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