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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Why doesn't the $5s$ orbital involve in $sp^{3}d^{2}$ hybridization?

Consider a co-ordinate complex like $[CoF_{6}]^{-3}$ for example. Here the hybridization is $sp^{3}d^{2}$ by the Valence Bond Theory, as illustrated also in this solution to a question on the same: I ...
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What do the boxes in an orbital diagram represent? [closed]

Now, online it says that s,p,d and f represent different orbitals. Ok, but when I searched what the boxes meant in the diagram for that orbital, I found out that each box is also an orbital with ...
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When is the n+l rule followed when working with energy of different orbitals?

While going through my book, I came across a problem which gave some options about the order of energy of 3s, 3p and 3d orbitals of hydrogen atom. The correct answer was given as: 3s, 3p and 3d ...
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Why does dilithium have a longer bond length than dihydrogen?

I've tried MO theory however they both have a bond order of 1. Which means we can not relate the bond order to the bond length. My thinking - I think that the h2 bond length is shorter due to only ...
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57 views

Why is it that nitrogen hybridizes in ammonia, yet in F2, fluorine does not

It seems rather arbitrary to me that we have decided that nitrogen sp3 hybridizes in ammonia to stay consistent with VSEPR, yet that fluorine uses its 2p orbital to bond with another fluorine in F2 (I....
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Quantum numbers associated with electron

I wanted to get your opinion on something. I was given the electron 5p^3 and was told to find the quantum numbers associated with it. I got: n=5 l=1 Ml=1 Ms= +1/2 However, my teacher has told me that ...
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Interpreting data on molecular orbitals in GaussView 6.0 [duplicate]

Introduction I have been trying to use computational software to gain more insight into how molecular orbitals are formed, as well as their shapes and sizes in accordance with Molecular Orbital Theory....
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42 views

Oribital comparison [closed]

When comparing the orbitals 2s and 2p only in the z axis, do they have the same energy levels and size? I am not so sure just because I know they both have a quantum number of 2. Thank you in advance!
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Confusion regarding orbital, electron and Quantum no’s

Now , In some textbook I have read that orbital is nothing but the shape of electron . s,p,d orbitals etc. So , after knowing shape of an orbital . I got to know that inside the orbital is an electron ...
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What are “Secondary Orbital Interactions” in Organic Chemistry? [closed]

We used these to analyze the stability of molecules in an Organic Chemistry Course. My teacher analyses the stability of compounds on 3 levels: Atom level by studying the hybridization of the main ...
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do electrons in different orbitasl in a same subshell have same energy

In valence bond theory, I suppose that electrons in say, 2px and 2py have the same energy because of the same structure of orbitals. But what about 3dxy and 3dz^2? Do they also have the same energy? I ...
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Physical interpreation of coulomb and exchange integral

When trying to solve the Schrodinger equation for the electronic hamiltonian: $$H_{el} = \sum_{i=1}^{N} \bigg( - \frac{1}{2}\nabla_i^2 - \sum_A \frac{Z}{r_{i_A}} \bigg) + \sum_{i>j=1}^{N}\frac{1}{...
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Why electrons do not distribute evenly among the atoms in a molecule? [closed]

I was wondering why the state where electrons are evenly (or the closest to being evenly) distributed among the atoms in a molecule is not the lowest energy state? For example, in a water molecule it ...
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How do we explain NMR shielding in filled valence shells?

It is universally recognized that NMR measures the shielding of nuclei from magnetic fields by electrons. The electrons move, producing an eddy current that produces an opposing magnetic field. It is ...
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Stability of an atom in absence of EM field

According to Bohr model of atom, electrons move up an energy level in presence of EM field and emit a photon moving down the level. In complete absence of any external EM field, shouldn't the electron ...
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1answer
34 views

Radial wave-functions and spherical harmonics of p-orbitals in a certain hypothesis

I know that the s-orbitals of H atom are spherically symmetrical. But the p,d or f orbitals aren't. So, the H-atom needn't necessarily be spherically symmetrical, as the wave-function would be a ...
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2answers
66 views

Why is the radial distribution at the nucleus 0 but not the radial wave function?

The modulus squared of the radial wave function gives the probability of finding an electron in an infinitesimal volume dv. On the other hand, the radial distribution gives the probability of finding ...
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1answer
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Are electron orbital orientations filled in any particular order? [duplicate]

This question is about the magnetic quantum numbers and their corresponding orbital orientations, e.g., px, dyz, etc. Are the electrons in any given subshell distributed across the orbitals in any ...
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1answer
62 views

Why are s orbitals more “penetrating” than p orbitals?

In polyelectronic atoms, the reduction in the net central force due to electron-electron repulsion is accounted for through an effective nuclear charge that depends on a “shielding effect” of inner ...
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Is the pz orbital wave function three- or four-dimensional?

The wave function of the $2\mathrm{p}_z$ orbital is $$Ψ = \frac{1}{4\sqrt{2π}}\left(\frac Z a\right)^{5/2} r \mathrm e^{-Zr/a}\cos θ.$$ I'm confused if this function will be a three-dimensional ...
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Distance of subshells from nucleus [closed]

Which subshell is more closer to the nucleus.4f or 6s? 6s gets filled first so does it have to be more closer to the nucleus?
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The covalent bond in HCl and the Lewis model

Can the formation of the covalent bond in HCl be explained through the hybridization model? We know for sure that it can be explained by the theory of molecular orbitals. In this way, it would be ...
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95 views

What is the relationship between polarisation of ion and their bond strength/enthalpy?

Starting with things I Know: Size and charge of ions affect the bond strength and the lattice energy of ionic compounds Decrease in ionic radius(size) increases the bond strength and increases the ...
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How are natural orbitals derived from the electron density matrix?

I have a $4\times4$ electron density matrix in 6-31G for $\ce{H2}$ using psi4 and I am wondering how to get the natural orbitals of the system. I have diagonalised the density matrix $\mathbf{M}$ into ...
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Does an electron's spin change when being excited?

My preconception is that when you fill an empty orbital by exciting an electron (with a photon), the empty orbital should be filled by an electron with the same spin. However, I've seen examples of ...
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3answers
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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
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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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3answers
347 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 ...
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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.
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81 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 ...
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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 $...
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2answers
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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 ...
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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 ...
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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 ...
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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 ...
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1answer
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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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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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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 ...
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1answer
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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 ...
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369 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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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 ...
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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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291 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. ...
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1answer
67 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 ...
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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
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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
26 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 ...
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1answer
127 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 $4\mathrm s$ ...
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1answer
75 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 ...
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38 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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