Questions tagged [orbitals]

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].

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How to generate orbitals from molden input file

I am new to computational chemistry and have had trouble getting the right types of files to visualise orbitals. I have my molden input file, and I have orca downloaded, as well as gmolden and ...
2 votes
0 answers
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Carbonyl and thiocarbonyl 13C NMR

According to this paper, the deshielding effect of C=S group is specifically due to the delta(11), which is the least shielded component. However, the conclusion tells me that this component is ...
11 votes
2 answers
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Inter electronic repulsion in s and d orbitals

This was written in a lecture slide: Two electrons present in the same d-orbital repel each other more strongly than do two electrons in the same s-orbital. Why is there a difference in the amount ...
-1 votes
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Why does the 2p orbital of chlorine form a sigma bond with Be in BeCl2 and not 3p?

So I was reading my textbook when I came across, "Each of the sp hybridized orbitals overlap with the 2p orbitals of chlorine axially and form 2 Be-Cl sigma bonds." Now this confused me ...
19 votes
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What is d-orbital collapse?

When I was perusing the works of Schwarz on atomic structure, I came across the unfamiliar term of d-orbital collapse. He describes it as a variation in energetic sequence from group 1 to 3 elements ...
-1 votes
0 answers
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Why, do we "jump" from the 3rd energy level to the 4th without filling up the 3rd completely in electron configuration?

So, when doing eletron cofiguration, we need to obey to Pauli's Exclusion principle (maximum of 2 electron per orbital - because there can't be 2 electrons with the same spin and there's 2 states of ...
3 votes
0 answers
49 views

1,3-butadiene conformation difference [duplicate]

I am aware that there are 2 well-known conformations of 1,3-butadiene which is s-cis and s-trans conformation. The s-trans conformation is clearly more stable than the s-cis conformation whose ...
13 votes
3 answers
12k views

Why is the $\mathrm d_{z^2}$ orbital so different from the rest?

$\mathrm d_{z^2}$ orbital appears to be special: Although degenerate with other d orbitals, it has no nodal planes, instead it has two nodal "cones". Instead of having four lobes, it has ...
2 votes
2 answers
339 views

Determining covalent bond strengths without hybridisation

Assuming pure $\ce{2s}$ and $\ce{2p}$ orbitals of carbon are used in forming $\ce{CH4}$ molecule, which of the following statements is false? (single choice question) Three $\ce{C-H}$ bonds ...
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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 ...
2 votes
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Do d-orbital electrons shield each other or not?

"The shielding of one 4f electron by another is less than that of one d electron by another, and as the nuclear charge increases along the series, there is fairly regular decrease in the size of ...
1 vote
1 answer
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Is the energy difference between the 2s and 2p orbital smaller than the difference between 3s and 3p?

on this website (https://physics.nist.gov/PhysRefData/ASD/levels_form.html), you can look up atomic spectra. For example, if you query "Na I", you will see that the Level (cm^-1) for the ...
1 vote
2 answers
7k views

Is p-bromophenol more acidic than p-chlorophenol?

p-chlorophenol is more acidic than p-fluorophenol due to presence of vacant d orbitals. But then is p-bromophenol more acidic than p-chlorophenol since it has vacant f orbitals also? But I guess that’...
3 votes
4 answers
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What are Orbitals?

I recently learned about orbitals in class, and I am really confused. I am very confused about what the orbitals look like, what the signs (such as $-2s, ---2p$ etc.) mean and how they work. What ...
-3 votes
2 answers
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Lewis dot structure vs orbitals

I am currently teaching myself AP Chemistry, so am at a very basic level still. I am studying chemical bonds now, but am wondering why the orbitals don't make a difference to the way atoms bond. To ...
4 votes
1 answer
276 views

Nephelauxetic effect and covalency of metal-ligand bonds

As I was reading about nephelauxetic effects, which is the effect that atomic d-orbitals are bigger in a complex than in gaseous metal ions. The Racah interelectronic repulsion parameter gets smaller, ...
4 votes
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Why is Cr+ unstable?

We know that half-filled and fully filled orbitals are highly stable. In ground state $\ce{Cr}$ has a $\ce{3d^5\! 4s^1}$ configuration. Therefore, the elctronic configuration of $\ce{Cr+}$ should have ...
1 vote
1 answer
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How did scientists prove that electron configuration was true if we do not know exactly where electrons are? [closed]

In Wikipedia, there is an entry for electron configurations which explains all about them, but I did not find from this article how they were discovered. If we take into account Schrodinger's quantum ...
5 votes
1 answer
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Lennard-Jones Potential repulsion by nucleus nucleus or Pauli repulsion?

I read different things, some textbooks say that the repulsive part of the lennard jones potential is due to the repulsion of the nuclei when they are too close, others say it is due to the pauli ...
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Why is Sulfur Trioxide has SP² hybridization? [duplicate]

When I google what is the type of hybridization in SO₃ it gives me "SP² hybridization". The problem I have is why does it has the above hybridization when it has 3 double bonds with the ...
2 votes
1 answer
173 views

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 ...
-2 votes
1 answer
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Why does the two OH bonds in H2O have different bond disassociation enthalpies? How does the bond cleavage happen here?

I came across this question, and in the text it was written as 'change in the chemical environment'. I wasn't satisfied with this explanation, so I am looking for a more detailed answer on this matter ...
17 votes
3 answers
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Disproportionation of Au(II)

$\ce{Cu(II)}$ and $\ce{Ag(II)}$ complexes are known to exist while $\ce{Au(II)}$ is unstable and disproportionates to $\ce{Au(I)}$ and $\ce{Au(III)}$. My guess as to possible reasons to this effect ...
6 votes
1 answer
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where could I find the standard atomic orbital energy of all elements?

I am trying to find the standard atomic orbital energy of all elements. Here is the data I found in some old books: I am looking for some more modernized data, I tried to look for the data in the CRC ...
-3 votes
1 answer
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How does the concept of the electron shell (also called energy level) and the orbital coexist? [closed]

Running into a bit of confusion trying to understand the atomic structure and the root cause is mostly related to orbitals and energy levels. At a basic level, I was taught that electrons orbit the ...
-2 votes
1 answer
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Why can s and p orbitals of one atom form hybrid orbitals but the overlaping of s & p orbitals of two different atoms don't form a molecular orbital?

So my question is in the title : Why can s and p orbitals of one atom form hybrid orbitals but the overlapping of one s orbital and one p orbital (perpendicular to the bond axis) of two different ...
0 votes
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Do the paired electrons of subshells' degenerate orbitals contribute to the total exchange energy?

For instance, in d7, there are 5 electrons with the same spin, and 2 electron with the opposite spin, meaning that there are only 3 unpaired electrons. So, which of these would be correct? (i) Total ...
-3 votes
2 answers
198 views

What kind of hybridisation is there around the central carbon atoms?

I am currently working on an assignment and I am confused about what kind of hybridisation exists for the first condensed structure CH3CN. Does the CH3 have sp2 hybridisation? I suspect its that ...
12 votes
1 answer
16k views

Why do tetrahedral complexes have approximately 4/9 the field split of octahedral complexes?

I am trying to calculate the relationship between the octahedral field splitting parameter ($\Delta_\mathrm{o}$) and the square planar field splitting parameter ($\Delta_\mathrm{sp}$) and thought a ...
0 votes
2 answers
56 views

Ionization Energy equal to single electron energy [closed]

The ionization energy represents the amount of energy needed to detach an electron from an atom or molecule. Is it accurate to state that this electron possesses an energy precisely equivalent to the ...
7 votes
1 answer
120 views

Confusion about the number of microstates for orbitals

I am very confused about the microstates for a specific orbital. Let's suppose I have an electronic configuration $$ \ce{[\dots] 2p^5} $$ Considering the symmetry of the orbitals and the "...
-3 votes
1 answer
118 views

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 ...
2 votes
3 answers
387 views

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 \...
-1 votes
2 answers
167 views

Why do different orbitals have different shapes?

P and S orbitals have different shapes defining what kind of bond they have like pi bond, sigma bond etc. So I was wondering what actually determines the shape and each region for different types of ...
2 votes
0 answers
369 views

Valence shell expansion and sulfur

I've been searching some things regarding the ability of sulfur to accomodate negative charge and reached the conclusion that it's due to its size and its ability to expand its valence shell. I can't ...
0 votes
0 answers
123 views

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 ...
7 votes
3 answers
38k views

π-Acceptor ligands

Which of the following are π-acceptor ligands? $\ce{PR3}$ $\ce{Cl-}$ $\ce{NH3}$ $\ce{H-}$ I know that $\ce{PR3}$ is a π-acceptor, and that $\ce{Cl-}$ is a π-donor ligand from my lectures. I am ...
3 votes
0 answers
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Energy of d(x²-y²) and d(xy) orbitals the same with respect to trigonal symmetry?

In the orbital splitting diagrams of trigonal planar and trigonal bipyramidal complexes the d$_{x² - y²}$ and d$_{xy}$ orbitals have the same energy. I have always assumed that this is because they ...
-4 votes
1 answer
68 views

Energy levels for H atom [closed]

Problem Statement: The number of orbitals (for H-atom) which have greater energy than $3p_y$ orbitals: $3s, 3p_z,3d_{z^{2}},3d_{x^{2}-y^{2}},2p_y, 4d_{z^2}, 4p_{y}$ The solution says that energies ...
2 votes
1 answer
114 views

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 ...
1 vote
1 answer
29k views

How do I calculate the change in energy of an electron transition?

What are the $\Delta E$'s of the transitions of an electron from $n=5$ to $n=1$ and from $n=5$ to $n=2$ in a Bohr hydrogen atom? The wavelength of the first electron transition is $\lambda_1=409~\...
-4 votes
1 answer
197 views

If the 2 electrons of a hydrogen molecule are more likely to be found between the 2 hydrogen atoms, why does this diagram says otherwise?

So I am reading about bonding and antibonding molecular orbitals and i can't understand how does the probability diagram show that the electron density in the sigma 1s molecular orbital is greatest ...
-3 votes
1 answer
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According to molecular orbital theory, is the antibonding orbital empy when electrons are found in the bonding orbital?

According to molecular theory when 2 atomic orbitals combine, 2 molecular orbitals will be created. So if the electrons are in the bonding orbital will the antibonding orbital exist and just be empy? ...
2 votes
1 answer
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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 ...
-2 votes
1 answer
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How many m values are there for the 4f sublevel. In high school so no fancy words please! [closed]

How many m values are there for the 4f sublevel? In high school so no fancy words please!
22 votes
2 answers
7k views

Why are atoms with eight electrons in the outer shell extremely stable?

Atoms that have eight electrons in their outer shell are extremely stable. It can't be because both the $s$ and the $p$ orbitals are full, because then an atom with 13 or 18 valence electrons would be ...
-3 votes
1 answer
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Valence Electrons and Ionisation

For bromine within it’s electron configuration the valence electrons are 4s2 and 4p5 and not 3d10 and 4p5, my chemistry teacher explained this as 4s2 being less shielded than the 3d orbital. Valence ...
9 votes
3 answers
1k views

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 ...
13 votes
2 answers
18k views

How is the structure of triiodide ion (I3-) possible?

I have seen the structure of triiodide ion ($\ce{I3-}$) but I cannot understand why this structure is even possible. I have seen in my textbook that $\ce{I_3^-}$ is formed by combination of $\ce{...
7 votes
1 answer
3k views

Can there exist any element with an 8th principal shell?

I am a high school student. While studying the atomic structure a question appeared to me. We know that an atom can have the highest limit of 7 Bohr energy shells or principal energy shells, ...

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