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An orbital is a one-electron wavefunction, usually derived by solving the Schrodinger equation. This tag applies to questions about all forms of orbitals; additionally, questions about the construction and properties of molecular orbitals should be tagged with [molecular-orbital-theory].
2
votes
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Is there a relationship between an electron's energy and its distance from the nucleus?
I will start off by addressing Jon's comment above. Yes, the Bohr model is flawed. I think it is still worth learning about it just from a historical standpoint, to see how we discovered the quantum m …
7
votes
Accepted
Mathematical form of four hybrid orbitals
If a molecular orbital $\psi$ (in this case, a hybrid orbital) is constructed from an orthonormal basis set of atomic orbitals $\{\phi_n\}$ via a linear combination
$$\psi = \sum_n c_n \phi_n$$
then …
10
votes
Accepted
2p wave function radial distribution
For s-orbitals (i.e. $l = m = 0$), it turns out that the angular component is simply a constant: that is to say, there is no angular dependency, and hence we have $\psi \propto R$. … But for other orbitals this is not permissible.
I wrote more about this before, so for further information, please see: What is the exact definition of the radial distribution function? …
11
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What are overlap integrals?
This won't get you anywhere with atomic orbitals, though. Orbitals are frequently expressed in terms of spherical coordinates. …
40
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What are angular and radial nodes?
Analogously, an angular node is simply a region where the angular wavefunction is zero.* In the case of the p-orbitals, this is a plane. … However, radial and angular nodes are most commonly discussed in the context of real atomic orbitals, obtained by linear combination of the spherical harmonics. …
7
votes
How are subshells and shells arranged in an atom?
What you can say is that 2s and 2p orbitals belong to the same principal quantum shell. … The $\text{s}$ orbitals are spherical in nature, and the centre of the sphere corresponds to the nucleus. And the same goes for $\text{p}$ orbitals, $\text{d}$ orbitals, and so on. …
18
votes
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Is the notion of orbitals different in theoretical chemistry?
The traditional "orbitals" that introductory chemistry teaches resemble what theoreticians would call spatial orbitals. … Also, orbitals in DFT have an entirely different meaning from orbitals in HF, but that's a story I'm not qualified to tell. …
5
votes
Accepted
Is the quantum number $L$ a combination of the azimuthal and magnetic quantum numbers $(\ell...
Consider the case of the ground-state carbon atom; the $\mathrm{1s}$ and $\mathrm{2s}$ orbitals can be neglected since those are closed-shell, so we only need the two highest-energy electrons, i.e. a $ …
4
votes
Predicting sigma bond overlap strengths of s-s, p-p, s-p, sp-sp etc
This clearly contradicts the supposed trend given in the book of $\mathrm{sp}$ orbitals forming slightly weaker bonds than $\mathrm{sp^3}$. …
18
votes
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Can the idea of entropy be extended to orbitals?
No.
The reason why a gas particle in a large volume has a large entropy is not because it has a lot of space to move around per se. A better explanation is that for a given energy, there are many acc …
9
votes
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Why is the momentum operator imaginary?
Why is the momentum operator imaginary?
The simplest explanation hinges on the fact that observables are represented by Hermitian operators in quantum mechanics. Once we accept this, then we can sho …
10
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Why is there a z² label for d orbitals, but no x² and y² labels with corresponding shapes?
The complex d-orbitals are obtained by solution of the Schrödinger equation. In general, these d-orbitals are made up of a radial part $R(r)$ and an angular part $Y(\theta,\phi)$. … are only five valid solutions with $l = 2$, i.e. d-orbitals). …
5
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Does an electron's spin change when being excited?
TL;DR Excitation of an electron typically conserves spin; that is to say, the spin must be left unchanged by the process. If the initial state has no net spin (one spin-up and one spin-down electron), …
10
votes
Accepted
The eigenvector matrix C
$\mathbf{c}_n$ is a vector with $N$ entries (I switched to boldface to indicate - hopefully slightly more clearly - that it is a vector):
$$\mathbf{c}_n = \begin{pmatrix}c_{1n} \\ c_{2n} \\ \vdots \\ …
1
vote
Determination of energies in MO diagrams
Formally, this is expressed in terms of integrals involving atomic orbitals $\phi_i$:
$$\langle \phi_1 | \hat{H} | \phi_2\rangle \begin{cases}
\neq 0 & \text{if }\phi_1 \text{ and } \phi_2 \text{ transform …