New answers tagged quantum-chemistry
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Why is solubility affected by temperature?
Firstly that is strictly not true. Most solutes that are gaseous at the temperature will be less solvated the higher the temperature of the solvent liquid, for instance. There are other relevant ...
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What does the χ (chi) symbol represent in a Slater determinant?
I think maybe there is some confusion in terminology. Maybe these notes will help you:
When we take spin into account, we combine the spatial orbital of the ith electron $ \psi_i(\mathbf{r}) $ that ...
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Molecular orbital picture in conjugated molecules - double bonds
The simple pictures chemists draw are used for convenience not to correctly represent the MO pictures of bonds
Chemistry is complicated. The simple pictures chemists draw to explain the structures of ...
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Molecular orbital picture in conjugated molecules - double bonds
As stated in the comments, the Lewis structures are representations of a localized bond picture, and you need so-called mesomeric contributors to show delocalized bonding (some of which do show the ...
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Choice of Basis for solution space of a Hamiltonian
If you can algebraically solve the Schroedinger differential equation then generally $n$ quantised solutions are obtained and are determined by the potential energy function you use and the boundary ...
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Why is C a matrix and not a vector in Roothaan Equations?
I think you should try a divide-and-conquer approach. Lets begin with a top-down view to avoid getting tangled up in details.
The Roothaan-Hall equations can be stated in the following form
$$
\...
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How does an electrons's wave function change when it moves between energy levels?
A quick intuition to understand how energy affects the position distribution can be obtained by looking at the s orbitals.
For orbitals $1s, 2s, 3s, ..., ns$, the increasing principal quantum number ...
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How does an electrons's wave function change when it moves between energy levels?
The Schrödinger equation is just a normal type of differential equation. We interpret it as describing how the operator for the sum of kinetic and potential energy (the Hamiltonian) produces the total ...
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How does an electrons's wave function change when it moves between energy levels?
You need to go back to the very start. Here, you're kind of asking: I have a solution $\psi_0$, how do I get the next solution $\psi_1$? The answer is to look at how $\psi_0$ was obtained, and it ...
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In which cases do we use the the reduced mass formula?
The time-independent Schrodinger equation is a linear ordinary differential equation.
In QM the wavefunction $\Psi(x)$ of a system isnt some linear combination of the wavefunctions of the individual ...
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