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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True muonium energy levels [closed]

In a true muniom(muon-antimuon atom) do the energy levels match with that of the hydrogen's? The core is lighter for about 100 times but the muon is 100 times heavier than the electron so it would ...
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How can we compare two orbitals in terms of energy with different n and l values? Why are there energy differences? [closed]

While reading from my book I read that in the transition metals the d orbital is filled up before the p orbitals and this was due to the d orbital being lower energy. My question is, why is this the ...
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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 ...
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Describe the differences among single, double, and triple bonds. How are they different according to Valence Bond Theory? [closed]

Describe the differences, in terms of a) number of electrons, b) bond length, c) bond strength, and d) bond energy, among single, double, and triple bonds. How are they different according to Valence ...
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Why the hybridisation of ClO3-(chlorate ion) is sp3?

I am confused about why the hybridisation of chlorate ions is sp3. sp3 hybridisation forms four identical energy levels which three of them each contains one pair of electrons and the one left only ...
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What exactly are the graphs of orbitals?

In my QM class we are finding the wave functions of the hydrogen atom. In spherical coordinates, these wave functions are functions of 3 variables: $r,$ $\theta,$ and $\phi.$ My professor stated that "...
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45 views

Multiple bonds solely with sp3 hybridised orbitals? [duplicate]

I have fond that similar question has been asked already (why don't carbons use sp3 instead of sp2 orbitals to make double bonds?), but I don't think it was formulated in a manner that was ...
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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 ...
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Is Tkatchenko's MBD-NL method self-consistent?

I have a question regarding Tkatchenko's [1] new nonlocal many-body dispersion method (MBD-NL). Does anyone know if it's a self-consistent method? I read this paper many times but I'm still not sure. ...
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2answers
63 views

Confusion in half filled or full filled electronic configuration

At the end of electronic configuration, we were taught that, electron orbitals are most stable when they are either fully filled or half filled. E.g., the final valence configuration of chromium is $\...
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Why sigma bond has C2 symmetry not C∞?

I have seen some books indicated sigma bond has C2 symmetry. I understand pi and delta bond change their signs about C2 and C4 rotation about bond axis, but I don't understand why sigma bond has C2 ...
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What is the symmetry of dxy orbital?

Considering the sign of orbital and assuming the $z$-axis as a principal axis, for me, it looks like that it has two perpendicular $C_2$ axes that penetrate the lobes, so I think it is $C_\mathrm{2v}$....
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Why does 2+ oxidation state become more stable relative to 3+ oxidation state for first row of transition metals? [duplicate]

I viewed an image showing all the possible oxidation states of each element in the first row of transition metals, and the main oxidation states highlighted in a different colour. I noticed all ...
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Direction of electron density in p orbitals

$\mathrm{s}$ orbitals are spherically symmetric while $\mathrm{p}$ orbitals are not. For Boron, the electronic configuration is $\mathrm{1s^2 2s^2 2p^1}$. In which p orbital does the most energetic ...
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1answer
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Do all single-electron species have the same orbital energies? [closed]

This picture from Ebbing's General Chemistry [1, p. 234] shows the electron orbital energies for a hydrogen atom, where each subshell belonging to the same principal quantum number ($n = 1, 2, \cdots$)...
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Why is there a big jump in first ionisation energy between sodium and potassium?

I know the trend in group 1 is that ionisation energy decreases down the group due to an increase in atomic radius and more energy levels are added so more shielding, but I'm not sure why there's such ...
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Carbon dioxide electronic geometry [duplicate]

It is known that allene (propadiene) $\ce{H2C=C=CH2}$ geometry is such that its hydrogen atoms are not in the same plane – do not form rectangle, but “extended tetrahedron” I wonder if structurally ...
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61 views

Why must there be degeneracy in the orbitals to have a Jahn-Teller effect? [closed]

Why is it the case that for Jahn-Teller effects to occur in transition metals there must be degeneracy in either the $\mathrm{t_{2g}}$ or $\mathrm{e_g}$ orbitals?
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What is the type of orbital depicted in this diagram?

The following image is from this answer for the question Why is one lobe of an sp3 hybridized orbital smaller than its other half?: I understood everything from that answer, but couldn't identify ...
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Force on an electron in a given orbital [closed]

I was wondering whether there is any quantum mechanical equation to describe the force on a given electron in a given orbital of an atom (lets say, for the simplest case, for hydrogen atom). Also if ...
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Sulfur can violate the octet rule because it has an “empty D orbital” is there any other information the periodic table isnt telling us?

In sulfur or any atom with an expanded octet on the 3rd row, where does the idea that they have an empty D orbital come from ?
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Bent's rule: electronegativity and s character

I'm very much confused about Bent's rule. What I perceive from it is that more electronegative element occupies a position which has less s character. What I can infer from here is that s character ...
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Properties that probe electron kinetic energy

This post is inspired by a question regarding the meaning of off-diagonal elements of the KE matrix (in some AO basis). One answer suggests that a diagonalized KE matrix might not be very useful. I ...
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1answer
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The fifth shell of an atom [closed]

According to the $2n^2$ rule, the fifth shell should accommodate 50 electrons. However, my chemistry book says that the $2n^2$ rule does not apply to the fifth shell. Could you explain why this ...
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Is Octet Expansion appropriate when regular Octet bonding is possible (such as using dative bonds)?

I was taught to use Occam's razor whenever in doubt over an octet expansion, being told it never happened when, for example, dative bonds could resolve the issue with a regular octet. This seems to ...
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Bonding in Sulphur dioxide [duplicate]

In Concise Inorganic Chemistry by J.D.Lee (Adapted by Sudarsan Guha, Fourth Edition), on page 82, under section 3.8 - Types of Covalent Bonds (Sigma and Pi Bonds) it is given (for Sulphur dioxide ...
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Why does the d orbital size decreases on addition of electrons?

In Concise Inorganic Chemistry by JD Lee (4th edition; adapted by Sudarshan Guha), on page 80 under section 3.7 "The Extent of d-orbital Participation in Molecular Bonding" it is given: A second ...
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Does the natural atomic orbital analysis result in natural electron configurations of molecules?

In my understanding, the natural atomic orbital (NAO) analysis is a method of calculation to get occupancy of electrons in center of each atoms. In other words, the result of NAO-occupancy indicates ...
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1answer
77 views

Why draw “up” arrows first when filling orbital diagrams? [duplicate]

I am a 11th/12th grade student studying orbital configurations. I have gone over this lesson and it says to always draw spin up first. However, it never says why. Is drawing down spins first incorrect?...
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1answer
348 views

Why the formation of PH4+ is difficult compared to NH4+?

My textbook asks this as an objective question. What I had in mind was that the lone pair on phosporous was more distributed as compared to nitrogen(since nitrogen is more electronegative and smaller ...
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1answer
56 views

Do external electronic shells influence internal ones?

There is a well-known electron shielding effect: negatively-charged internal electronic shell screens external shells from positive nuclei, thus increasing their radii. Thus, 2S orbital radius of Li ...
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How do computational chemistry programs determine the irreducible representation of a molecular orbital?

I was coding a simple RHF code to test my understanding of computational chemistry when I stumbled upon this question. How exactly do computer programs like Gaussian, GAMESS-US etc. know which ...
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1answer
587 views

Radial Probability Distribution Curve versus ψ² versus r curve for 1s orbitals

My question is basic, but I have already referred to a couple of books. This is an excerpt from Linus Pauling's book: the most probable distance of the electron from the nucleus, which is the ...
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173 views

Crystal field splitting energy of hexaaqua copper(II) and hexaaqua iron(II)

I am performing an experiment for the IB diploma program to determine the crystal field splitting energy of d-orbitals of different transition metal ions when they are complexed with ligands. In my ...
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1answer
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Waht is the reason the electrons cannot occupy p-orbitals of the K shell?

What is the ultimate reason, that the electrons cannot occupy the p-orbitals of the K shell? Why for example, is there no element having electron configuration 1s2 1p3? And is it possible to ...
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1answer
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What kind of bonds (σ or π) are formed by px, py and pz orbitals? [closed]

Our chemistry teacher said that two $\mathrm{p}_z$ orbital only form sigma bond whereas two $\mathrm{p}_x$ and two $\mathrm{p}_y$ orbitals form only pi bond. He also stated that only $\mathrm{p}_z$...
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Ionization energy and charge localization: π-bonds/systems and ionization energy

Page 35 of my textbook, Mass Spectrometry by Jürgen H. Gross, says the following in a section on ionization energy (IE) and charge localization: Molecules with π-bonds have lower IEs than those ...
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190 views

Why is there a z² label for d orbitals, but no x² and y² labels with corresponding shapes?

I know that the $\mathrm{d}_{z^2}$ orbitals are named as a result from the conversion of the angular component of the hydrogen-like wave function in terms of Cartesian coordinates, but how come we ...
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1answer
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Spatial Wavefunction Symmetries and Identical Particles

I was reading this and it mentions in the 3-electron section, that for a spacial wave function to be symmetric under fermion swapping, it must be a function of even parity. Similarly for anti-symmetry ...
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1answer
87 views

What does the number of orbitals in a subshell represent? [closed]

s subshell has 1 orbital and p subshell has 3 orbitals. Does that mean that there is a high probability that the electron is in the p subshell? As orbital are the space where there is a high ...
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Is there any formula for finding out probable distance of orbitals or do I just remember the values? [closed]

Like, do I need to just remember that it is less in 3d than 3s and so on?
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32 views

Strongest overlap among s–s, p–p, s–p [duplicate]

So, I was wondering, when overlap of orbitals takes place, among s–s, s–p, p–p which type of overlapping is stronger? Because in s–s more volume is being used in overlap, but the electron density is ...
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1answer
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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, ...
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Difference in Periodic Tables in Block Formation (split in d-block) [duplicate]

I had a question. When I was learning Chemistry and blocks in the periodic table, my professors always broke the table down like the image below Recently, when I looked up the periodic table (in ...
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Explanation of metallic crystal structures using orbitals and electron configuration

There has to be a direct relation between metallic crystal structure formation and electrons in orbitals. For instance, we know that Fe2+ forms body centered cubic or bcc structure with the ...
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Can pi backdonation occur on non-metal centers?

The common example of back-donation is the interaction of a CO molecule with a metal center (d-orbitals) on a surface. Can a similar mechanism occur between CO and a non-metal center, like oxygen on ...
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2answers
179 views

Orbital size of Carbon and Oxygen in Methanal

I was given an introductory question into Carbonyl chemistry today and I wanted to ask a question about Methanal. The following picture was shown below of Methanal: and I noted that the orbital ...
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3answers
611 views

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 ...
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1answer
255 views

Electronic configuration of the actinides

I was reading about actinides and I need some help in understanding this paragraph from Concise Inorganic Chemistry by JD Lee - The electronic structures of the actinides do not follow the simple ...
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1answer
393 views

Why is $1s-1s$ orbital overlapping stronger than $2p_x-2p_x$ orbital overlapping?

Assume the x-axis to be the internuclear axis. Hence, both $1s-1s$ and $2p_x-2p_x$ will form $\sigma$ bonds. Also consider the fact that $p$ orbitals have more directional characteristics. Given the ...

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