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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13
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3answers
469 views

Why do electrons jump back after absorbing energy and moving to a higher energy level?

Electrons in a shell absorb energy and move to higher energy levels, but they release their energy and jump back to the shell they originally were in. Why do they jump back? Why can they not keep ...
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1answer
80 views

What does orbital mean, exactly? [duplicate]

My teacher told me that orbital is the probability distribution data of the electron around nucleus which is amplitude data in a way. An example of how my teacher actually told what it means involves ...
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0answers
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Small ring's orbital characters

small rings have more p character in the ring and more s character outside the ring Is there any explanation? I don't understand why small rings have more p character in the ring and more s character ...
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3answers
325 views

Does electron mass decrease when it changes its orbit?

I have studied this in my chapter atomic structure that when an electron changes its orbit from lower energy to higher energy state , it does not state in my book that it moves there but that it ...
2
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0answers
22 views

Why are there only a few types of sigma overlaps?

While studying σ-bonds, I saw that only s–s, s–p and p–p orbital overlaps are being taught. But are there more such cases possible? Because apart from s and p, there are also d and f orbitals.
2
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1answer
77 views

What does Pauli’s exclusion principle mean in atomic or fundamental way? [closed]

It means is that no electron can have same n , l and $m_l$ but can have two different spin quantum number. I want to know why is this rule valid?Means there must be some other things happening also ...
2
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1answer
138 views

Is the quantum number $L$ a combination of the azimuthal and magnetic quantum numbers $(\ell, m_\ell)$?

Somehow, I am getting confused about this... In the $J=L+S$ equation about total angular momentum, which of the four quantum numbers used to describe the electrons and their states is included in the $...
2
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2answers
61 views

Half sigma bonds

$\ce{N2+}$ has $2$ $\pi$-bonds and a half sigma bond. First of all, how can a "half" sigma bond exist? Usually when we encounter non integral bond orders, it is mostly because of resonance ...
0
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1answer
97 views

Why is HBr colorless while Br2 isn't?

Bromine ($\ce{Br2}$) has a dark reddish color. If it reacts with something like benzene, this results in the formation of Bromobenzene and $\ce{HBr}$: $$\ce{Br2 + C6H6 ->[{Cat.}]C6H5Br + HBr}$$ It ...
4
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0answers
36 views

What is the definition of energy-independent basis?

I am reading this article by Zatsarinny and Fischer [1]. At some point they span a wave function $\Psi_{E}$ in terms of energy independent basis $$\Psi_{E}=\sum_{k} A_{E k} \Psi_{k}$$ For example, The ...
1
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1answer
41 views

Electron configuration of non-hybridized carbon

I'm currently learning about orbital hybridization in carbon. I see that carbon has an electron configuration of 1s2 2s2 2p2. However, there are actually three p-orbitals in the second shell, namely ...
6
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1answer
129 views

Can we observe the shapes of MOs? [duplicate]

Condensed question formulation: Is there an experimental method to directly visualise the 3D form of a MO wave function, or at least the electron density associated with it? Full statement: ...
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0answers
44 views

Help determining normalisation constant in SALC of methane

We have been told that a symmetry adapted combination of four hydrogen orbitals is used to create localised hydrogen orbitals for methane. These orthonormal combinations are denoted ψa1, ψt’2, ψt’’2 ...
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1answer
41 views

Does the octet rule only apply to the second and third shell or does it apply further?

In my textbook, examples for the octet rule are only given for up to the third shell. What about the fourth and fifth shell? I still get confused over the fact that the $n=3$ shell has 18 electrons ...
0
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1answer
37 views

Alternative explanation of ethene's pi bond [closed]

This tutorial about ethene's bonds has the following paragraph that I hope someone can paraphrase in a better way: The pi bond dominates the chemistry of ethene. It is very vulnerable to attack - a ...
0
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0answers
145 views

How is it possible to draw a radial wave function for the 2p orbital?

Below is a picture of the radial component of the wave function distribution for the 1 through 3s orbitals. It makes sense to me that there are points where the wave function is 0, since by definition,...
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1answer
71 views

What did I do wrong in my orbital notation for this Os (Osmium) question?

I was given a question where I had to write the orbital notation of Osmium (Os) and I got it wrong. The question: 6s2 --> ↑↓ 4f --> ↑↓↑↓↑↓↑↓↑↓↑↓↑↓ 5d6 --> ↑↓↑↓↑↑ The arrows above are my ...
4
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0answers
100 views

Misconception in valence bond theory

Since the overlap increases with directional properties of orbital, $$\ce{p - p > s - s > s - p}$$ However it is also observed that the bond strength of $$\ce{H-F > H-H > F-F}$$ $$\ce{\{s ...
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1answer
138 views

Number of orbitals Lithium

I have a very rudimentary question on orbitals (I have basic chemistry knowledge, using for a comp chem project) Lithium, to my understanding, has three electrons allocated to the 1s and 2s orbitals. ...
0
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1answer
31 views

stability of a negative charge in halogens and that of orbitals

when we talk about stability of halogen anions we say, $\ce{I-} \gt \ce{Br-} \gt \ce{Cl-} \gt \ce{F-}$, and the reason is that "the negative charge (the electrons) have more space to move about ...
4
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1answer
59 views

Can we relate approximate Hartree-Fock orbitals to true solutions in the basis-set limit?

Assume that we've "solved" the RHF Hartree-Fock equations in some finite basis, that is, we have arrived at a self-consistent set of coefficients $c_{\mu{}i}$ such that each spatial ...
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1answer
34 views

Do higher orbitals have more energy or less energy? [duplicate]

I've recently learned that as an orbital gets larger, its energy gets closer to 0. Before this, I learned that when an electron moves down an orbital it releases the energy difference between those ...
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1answer
25 views

Regarding comparison of ionization energies [closed]

Why is the ionization energy of $\ce{Mg^2+}$ greater than the ionization energy of $\ce{Ne}$ (neon)? My teacher said the answer was $\ce{Mg^2+}$ but I have no idea why as my general knowledge tells ...
2
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1answer
74 views

Why does Fe(II) have electrons in the 3d subshell? [duplicate]

The electron configuration for $\ce{Fe^2+}$ in my coursebook is given as: $$ 1\mathrm s^2\, 2\mathrm s^2\, 2\mathrm p^6\, 3\mathrm s^2\, 3\mathrm p^6\,3\mathrm d^6$$ But shouldn't the $4\mathrm s$ ...
3
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1answer
64 views

But what are anti-bonding pi-orbital? In search for an intuitive explanation [closed]

Imagine that you want to explain to an undergraduate why they have to to shade the pi-orbitals in a symmetrical way, i.e. dark on top (+), white on bottom (-) for two neighbouring pi-orbitals because ...
2
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0answers
34 views

Ionic radius for tetrahedral metal–ligand complexes

The ionic radii for metal–ligand complexes that are in an octahedral coordination are easy to find. I understand that when the $\mathrm{e_g}$ orbital is filled, the ionic radius increases because the ...
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1answer
59 views

Is hypervalency a real thing? [duplicate]

I saw a proper debate going on between answers to a question about whether the octet rule could be violated. Some people were pointing to hypervalency in period 3 elements, due to the available d-...
0
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1answer
53 views

Jahn Teller Effect on Metal Complexes

I've been learning how the Jahn Teller Distortion effects the orbitals in Metal complexes and how the splitting of eg and t2g orbitals happens. But the book mentions that the effect is strong for ...
0
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0answers
81 views

Hybridization state of oxygen in carbonyl sulfide (COS) [duplicate]

I've been scratching my head on this one for awhile here. In a carbonyl sulfide (COS) molecule, what is the hybridization state of oxygen? Carbonyl sulfide is composed of a single carbon atom double ...
1
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1answer
97 views

Book Recommendation for Molecular Orbital Theory [duplicate]

I posting my question here since I have seen similar questions but I haven't found the specific answer I am searching for. I am seeking textbook recommendations on Molecular Orbital Theory with ...
2
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1answer
48 views

Why does covalent bonding not break down if observer effect can be applied to atomic electrons? [closed]

The observer effect in quantum mechanics states that when unobserved, quantum particles such as electrons can simultaneously occupy two different states. In an atom of any element, where there are ...
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1answer
29 views

Could observer effect cause electrons in one orbital to be found in another?

The observer effect states that when unobserved, absolutely small particles like electrons can simultaneously be in two different states at the same time. (Tro, N. J. (2015). Principles of Chemistry: ...
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2answers
125 views

Why do 1s and 2s orbitals intersect? [closed]

So I was going through the Schrödinger wave equation to determine the shapes of orbitals. We know that an orbital is nothing more than a region where probability of finding an electron is maximum. ...
3
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2answers
162 views

Why do subshells and orbitals exist? [closed]

I'm just a curious high school student. Sorry if this sounds dumb. How exactly did the concept of atomic subshells and orbitals come about? And why exactly are there n-1 subshells and 2l+1 orbitals? ...
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0answers
59 views

Hyperconjugation and inductive effect on carbocations [duplicate]

(I know there are many related questions, so please tell me which posts can solve my doubts before you close this question, thank you.) $1$. $\ce{^+CH2F}$ is very unstable. This is because $\ce{F}$ ...
0
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1answer
37 views

How do orbitals overlap in difluorosilane? [closed]

In $\ce{SiH2F2}$ four orbitals of silicon $(\mathrm{3s},$ $\mathrm{3p}_x,$ $\mathrm{3p}_y,$ $\mathrm{3p}_z)$ overlap with two hydrogen $(\mathrm{1s})$ and two fluorine $(\mathrm{2p}).$ I want to know ...
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2answers
116 views

Electron tunneling between orbitals

Electrons can move through potential barriers by tunneling. Atomic/molecular orbitals are separated by energy differences. Therefore I was wondering if an electron can tunnel from one orbital to ...
5
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1answer
79 views

Existence of Hartree–Fock limit

I'm reading McQuarrie's Physical chemistry textbook [1]. On p. 281, the author explains: If we use a more flexible trial function of the form in which $\psi(\mathbf{r_1},\mathbf{r_2})$ is a product ...
0
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1answer
1k views

What is the derivation of the formula for finding number of pure and hybrid orbital?

I am studying Organic Chemistry. Recently I came up with the formula for finding number of pure and hybrid orbital that can be present in a organic compound. That is: Number of Hybrid Orbital = ...
3
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1answer
1k views

Which software to use to output molecular orbital diagrams? [closed]

I want to output a molecular orbital diagram. Can anyone recommend a software to do this? Also I searched for a python module, but didn't found a pure solution. Maybe I am using the wrong keywords. I ...
1
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0answers
52 views

Energy levels for single electron atom [duplicate]

Is it because for single electron atom, energies of all the orbitals with the same n are the same (degeneracy). For example, hydrogen atom energy levels, the electrons are degenerate and also, single ...
0
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1answer
47 views

Benzene - MO states [closed]

When constructing the different combined molecular orbital combinations (from the original 6pi orbitals) we normally say that p orbitals "combine" to produce the different molecular orbitals ...
2
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1answer
117 views

Orbital overlap and bond strength

In Peter Sykes' A Guidebook to Mechanism in Organic Chemistry, it says that sp3 orbitals have greater relative overlap compared to sp bonds. We know that the $\ce{C-H}$ bond is shorter in ethyne ...
0
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0answers
71 views

What are the rules for constructing Kohn-Sham orbitals?

I just recently began to study quantum chemistry and need some clarification for the construction of Kohn-Sham orbitals. Consider a system of several atoms. Let there be $N$ electrons in this system. ...
0
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0answers
21 views

What is a non-empirical explantation of why 1-3 methyl shifts do not occur?

How could you explain why we never see 1-3 methyl shifts? Most sources just say it is really rare, but I was wondering if you could perhaps apply orbital selection rules or a frontier orbital argument....
2
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0answers
58 views

The true shape of p orbitals

I'm trying to model $\mathrm{p}$ orbitals using a 3D program. What confuses me is that there are 2 shapes of $\mathrm{p}$ orbitals. I'm not sure which one is the accurate model. And what is the ...
3
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1answer
57 views

Associated occupation numbers of frozen natural orbitals (FNOs) from MP2 method

The paper Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory gives the following (simplified) description of frozen natural orbitals (FNOs). In the MP2 method, the unrelaxed ...
-1
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1answer
67 views

Can carbon have electrons in a 5d orbital? [closed]

(a) Sketch the radial probability distribution for a 5d orbital in a carbon atom. You should label the axes, but do not need to include numbers. Use arrows to indicate the radial nodes. (b) Label the ...
2
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1answer
188 views

The particle in a two-dimensional box model and graphene

I have been having trouble with understanding and solving the following problem. For two-dimensional conjugated systems, we may use the particle in a two-dimensional box model. In this case the total ...
1
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2answers
134 views

Octahedral Crystal Field Splitting Orbital Degeneracy

How are the $\mathrm{e_g}$ orbitals degenerate with each other? Note: This isn't a homework question. After the semester ended (I don't go to MIT), I ended up on MIT open course-ware to watch some ...

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