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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11
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3answers
671 views

Are there any molecules with delta bonds in their ground states?

When looking at excited states of molecules, $\delta$ bonds are relatively common, but I've never come across a molecule with a $\delta$ bond in its ground state. Are there molecules with $\delta$ ...
11
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1answer
268 views

Which electronic effects are responsible for the reduction of nucleophilicity of a hydroxy group orthogonal to an ester?

I am facing a similar synthetic problem as Boekman Jr. et al noted in their synthesis of Tetronolide.[1] I will quote their’s rather than disclosing my actual synthetic problem, but note that the key ...
10
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1answer
321 views

Why are complex basis functions not used in electronic structure calculations?

I've noticed while reading about Hartree-Fock in Modern Quantum Chemistry (Szabo and Ostlund) that most basis sets use only real basis functions. What I'm wondering is why aren't complex basis ...
10
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2answers
992 views

Why are real orbitals used to define the orbital of hydrogenic atoms instead of complex orbitals?

On the physics site, I asked the difference between real & complex orbital. Real orbitals are the superposition of complex orbitals having definite magnetic quantum number states. \begin{align} ...
9
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2answers
330 views

Why does oxygen not like to be a double anion?

The electron affinity of a neutral oxygen atom is −142 kJ (it releases this energy). The electron affinity for the now double anion $\ce{O^2-}$ is 710 kJ (work must be done on the atom). My question ...
9
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1answer
6k views

What is an orbital boundary surface?

Could anybody explain the following statement: "The boundary surface is a common way to represent atomic orbitals, incorporating the volume in which there is about a 90 percent probability of finding ...
6
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1answer
233 views

Why apart from when building atoms in the first place, the 3d is the lower energy orbital?

From chemguide.co.uk: If the phosphorus is going to form $\ce{PCl5}$ it has first to generate 5 unpaired electrons. It does this by promoting one of the electrons in the $\mathrm{3s}$ orbital to ...
6
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2answers
1k views

Meaning of depiction of atomic orbitals

There was a section about atomic orbitals in my organic chemistry textbook that I did not quite understand. First the author explained a bit about the Schrödinger equation, which I understood to be (...
6
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2answers
831 views

Bonding and Antibonding

So I understand, electrons exist in orbitals, mainly s, p, d, f and that when they bond with one another it will form sigma and pi bonds and that whether it bonds in a certain orientation a molecular ...
4
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1answer
329 views

Are the p orbitals of the biradical dioxo compound in the HOMO perpendicular to the plane?

I tried to draw the frontier molecular orbitals of the following biradical structure: (A) At the top I've drawn the HOMO and LUMO, because I know that the reaction coordinate belongs to the $\ce{C_{$...
4
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1answer
6k views

Why is the dz2 orbital so different from the rest?

What makes dz2 orbital so special? Although degenerate with other d orbitals, It has no nodal planes, instead it has 2 nodal "cones". Instead of having 4 lobes, it has 2 lobes and 1 ring. Also, ...
3
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2answers
848 views

Are empty orbitals degenerate?

This is apparently a true statement: "In a hydrogen atom, the 2s and 2p subshells have the same energy." Why is this the case? Why would they be of the same energy? Wouldn't the 2p be slightly ...
3
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2answers
2k views

Do really the electrons could only orbit in specific orbits with a fixed radius?

According to Bohr's model of atom The electrons could only orbit the nucleus in specific orbits or shells with a fixed radius. Only shells with a radius given by the equation below would be ...
3
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2answers
3k views

Does hyperconjugation and induction always have the same effect?

My professor does not believe in the hyperconjugative effect. Instead, we only consider inductive effects. So do both effects have the same general effect? I know for methyl groups both have the ...
3
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1answer
549 views

Phases of Atomic or Molecular Orbitals

What does phase mean in orbitals? I know that phases are separated by nodes. They are in some way related to wavefunctions, I can't understand, how? How can wavefunctions be negative, since they are ...
3
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3answers
2k views

Can the regions of 1s and 2s subshells overlap?

I was studying atomic orbitals and always had this question lingering. As we can see in the image, the 1s and 2s subshells both are known to closely surround nucleus. The overlapping peaks in the ...
1
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1answer
6k views

Why does hybridization produce a more stable configuration?

My text, and the other sources I've checked, include information on the effects, and kinds, of hybridized orbitals; however, they do not explain what properties of hybridized bonds conduce greater ...
13
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4answers
30k views

Which orbitals of the hydrogen atom are degenerate for n=3?

Which of the following orbitals are degenerate in the hydrogen atom with $n = 3$? A. II and III only; B. I and IV only; C. I, II, and IV only; D. II, III, and IV only; E. all. The ...
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3answers
9k views

Why do no known atoms have electrons in the g or h subshells?

I'm learning about orbital quantum numbers. While checking several elements on the periodic table I noticed that there aren't any atoms that have electrons in the g or h subshells. Why is this?
8
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1answer
2k views

Why allene cannot be described with an allyl system?

Why is it impossible in allene to have two pi-bonds in the same orientation? => Why isn't allene planar? (4 $p$ electrons are in two 2x2 $p$-orbitals) From my chemical intuition I would guess that ...
7
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2answers
12k views

Why are all the orbitals that have the same principal number in Hydrogen degenerate?

In hydrogen, all orbitals with the same principal quantum number 'n' (1,2,3...) are degenerate, regardless of the orbital angular momentum quantum number'l' (0,1...n-1 or s,p,d..). However, in atoms ...
6
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3answers
2k views

Why does symmetry have to be maintained in molecular orbitals?

Using the example of $\ce{XeF4}$: What is the physical explanation enforcing the symmetry of the $\ce{1b_{1g}}$ orbital on the fluorine atoms? Why isn't the symmetry of a nonbonding orbital arbitrary?...
6
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1answer
362 views

How to form 6-31G basis set; specific instructions

I'm new to basis sets. I read that for 3-21G, given the following basis set for carbon (from Basis Set Exchange): ...
5
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1answer
6k views

Effect of effective nuclear charge increase on the stabilization of 2s and 2p orbitals

Are 2s or 2p orbitals more stabilized when going from left to right in the period? There are good arguments for both possible answers: 1) 2p orbitals are more stabilized because they penetrate less ...
4
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2answers
185 views

The intuition behind carbon's covalent bonds

As an introduction to hybridization, my textbook discusses that "The formation of covalent bonds often starts with the excitation of the atoms." Taking carbon as an example, the author says: Carbon ...
4
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1answer
2k views

How are subshells and shells arranged in an atom?

If $\mathrm{2s}$ and $\mathrm{2p}$ are in the second energy level, and $\mathrm{3s}$, $\mathrm{3p}$, and $\mathrm{3d}$ are in the next (3rd) energy level, how are these subshells arranged in space in ...
3
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1answer
2k views

About the meaning of the names of f orbitals

Our chemistry teacher encouraged us to study the history and naming of the orbitals on the web. (actually, our textbook did, but that's irrelevant to the problem) I easily could find the reason behind ...
2
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1answer
2k views

Is there a sixth type of d-orbitals with index 2z²-x²-y²?

There are 5 types of d-orbitals: $\mathrm{d}_{xy}$, $\mathrm{d}_{zx}$, $\mathrm{d}_{yz}$, $\mathrm{d}_{x^2-y^2}$, and $\mathrm{d}_{z^2}$. I encountered a question which asked about the various d-...
2
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0answers
277 views

Confusion about gauche effect

This recent question about the gauche effect led me to read this rather older answer. The problem is that I notice I am still confused. To take the case of 1,2 difluoroethane, I drew these orbitals: ...
2
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1answer
146 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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1answer
178 views

What are the molecular orbitals shaped like in diberyllium (mono)cation?

I think one way of describing the result is that the bond in $\ce{Be^+_2}$? cation is a resonance hybrid of two possible pi bonds. Each pi bond has a bond order of 1 so the resonance hybrid structure ...
2
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2answers
364 views

Is shielding of electrons really best described as shielding or is it really Coulombic repulsion between electrons?

For example, take the 2s electron in lithium - is the reason that it's ionisation energy is lower than would be expected if "shielding" didn't occur at all because the 1s electrons shield the ...
2
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1answer
285 views

Mathematical form of four hybrid orbitals

The mathematical form of the four $\ce{sp^3}$ hybrid orbitals are given below. \begin{align} \ce{ \tag{a} sp^3 &= 1/2s + 1/2p_x + 1/2p_y + 1/2p_z\\ \tag{b} sp^3 &= 1/2s + 1/2p_x - 1/2p_y - 1/...
2
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1answer
425 views

Crystal field splitting of other orbitals

According to crystal field theory (CFT), $\mathrm{d}$-orbitals of central metal atom splits due to non uniform repulsion of ligands around the metal atom. Why isn't $\mathrm{p}$-orbital splitting ...
1
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1answer
63 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 ...
1
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1answer
1k views

Please explain the shapes of the orbitals [duplicate]

For a lot of years, I had been believing that sphere was the most stable 3-dimensional shape. But after coming across the p,d and f-orbitals, I am unable to comprehend the fact that these orbitals ...
1
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3answers
3k views

How does H's ionization energy relate to its transition energy (Bohr's Model)?

I am currently reviewing some material about orbital energy levels. In my review book there is a short snipet that reads: The IE of $\ce{H}$ from its ground state ($n=1$) is $1312\ \mathrm{kJ/mol}$....
1
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2answers
223 views

Resonance stabilization and size of ligand atoms

I am told that for these two molecules, one of them is not as resonance stabilized as the other. Apparently it's the chlorine one, and it's because of the mismatch in the size of chlorine and carbon. ...
0
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2answers
61 views

was the octet rule disproven? [closed]

so according to my understanding orbitals can hold s can hold 2 electrons and p can hold 8 electron d hold 18 and f can hold 32. wouldn't this violate the octet rule? which say only the first shell ...
0
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1answer
66 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 ...
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0answers
68 views

Table of expanded electronic structures of atoms

Where can I find the table containing expanded electronic configurations for atoms in the periodic table, showing how outer electrons are distributed between different atomic orbitals? I really just ...

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