All Questions
Tagged with quantum-chemistry orbitals
194
questions
2
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1
answer
210
views
Why d orbitals oriented along $z^2$ axis assigned zero magnetic quantum number?
I have been studying quantum mechanics recently and I have come across this:
d orbitals oriented along the $z^2$ axis is assigned zero magnetic quantum number
I am wondering why specifically the $dz^...
- 211
2
votes
0
answers
33
views
Is the $2p$ RPD defined along the z-axis?
In MIT $5.111$ class (lecture $6$), we are to compare the most probable radius of a $2s$ orbital and a $2p$ orbital. The graph used by the professor represents the RPD versus $r$:
My question is: in ...
- 257
1
vote
0
answers
68
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In the RDF plot of a particular orbital, why don't peaks come with radius greater than that of the max peak?
While studying radial distribution function (RDF) plots I see that orbitals (3s, 2s, ... 3p etc) often have peaks at radii less than that of the maximum peak. Assuming the probability of finding an e-...
-1
votes
1
answer
80
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Degeneracy of Orbitals
(Sorry, in advance if my question is silly or low quality but I want to ask this to someone.)
When an electron enters an orbital, it should technically have an electric Field and also magnetic field(...
- 107
4
votes
0
answers
100
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The sign of the lobes in an atomic orbital
In atomic orbital diagram of an atomic orbital, the lobes are represented as either positive or negative. It is said that the wave function is 'positive' where the lobe is depicted positive and '...
- 77
0
votes
0
answers
41
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How does more s character shorten bonds and strengthen bonds?
I'm aware that having more s character means that electrons are in the lowest energy state (?) and very close to the positive atomic nucleus. But then what’s the connection between having electrons ...
- 11
2
votes
1
answer
203
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How do the orbitals in atoms synchronize their phases during the formation of a bond?
Suppose I have two hydrogen atoms, each with one electron in their 1s orbital. Then we can represent the wave functions of these two as say $|\Psi\rangle_1$ and $|\Psi\rangle_2$ for each of the two ...
- 307
-3
votes
1
answer
134
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Why are p orbitals most important for stability? [closed]
Is there nice way to see/show/derive why p orbitals are so important for stability? Or asked differently: Why are elements with filled p orbitals on the right side of the periodic table? Why aren't ...
- 17
2
votes
3
answers
477
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Distance of Orbitals from Nucleus relation with Energy level and penetration power
I have studied that according to Aufbau rule the energy of subshells is dependent on the sum of $ n $ and $l$ values. This would imply that the energy of subshells in a shell varies as
$$ ns \lt np \...
- 35
0
votes
0
answers
125
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Do all p orbitals really have the same energy?
If we solve the time-independent Schrödinger equation for any atom by considering only the electrostatic potential, an electron has the same probability of occupying the $p_{x}$ orbital as it does the ...
- 327
2
votes
1
answer
133
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Does the Hartree-Fock energy of a virtual orbital satisfy the virial theorem?
In calculating the ground state of atoms or molecules at the equilibrium geometry, the expectation values of the kinetic, $\langle T\rangle$, and potential, $\langle V\rangle$, energies relate to the ...
- 23
2
votes
1
answer
90
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What can visual observations of pi-bonding MOs explain about LCAO expansion coefficients?
For examples of CO and N2, what can their MOs tell us about their expansion coefficients?
I've thought that in N2, its symmetric so the expansion coefficients would be equal from the pi-bonding MO due ...
- 137
9
votes
3
answers
1k
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How does an electrons's wave function change when it moves between energy levels?
I'm taking a class on QM and we're simulating the wave function of an electron in a box at the lowest energy level and I'm supposed to change the simulation to show the wave function for the next ...
4
votes
1
answer
265
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Self Consistent Field method and LCAO
I am reading about the Self Consistent Field Method and Linear Combination of Atomic Orbitals.
Suppose we have one electron and one nucleus, then we can solve the Schrodinger equation explicitly.
If ...
- 43
0
votes
2
answers
117
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Is the periodic table ordered by bonded atoms and does that change the electron configurations and ordering? [closed]
In my book (Mortimer, The Basic Knowledge of Chemistry) the electron structure of the elements is introduced, there the relative energies of the atomic orbitals are shown:
1s < 2s < 2p < 3s &...
- 369