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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26 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 ...
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50 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 &...
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Pure p and hybrid p orbital [closed]

How will we decide if in a given compound the lone pair is in pure p orbital or hybrid p orbital. Sometimes it gets confusing. I have attached a pic where the benzene has a plus charge and another ...
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Is it possible to determine the color of an element? [closed]

I've been preparing for my Chemistry test since yesterday and I happened to get a weird doubt. I've learnt that the transition and inner transition elements get their color from their partially filled ...
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Can someone please help me understand what the letters in this question represent? [closed]

I am working on a periodic table practice where I have to match some letters except I am having a hard time understanding what the letters mean or represent in this case as I was just guessing when I ...
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1answer
62 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
20 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
28 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 ...
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1answer
60 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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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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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
47 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-...
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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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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 ...
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1answer
65 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 ...
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1answer
45 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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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
96 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. ...
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2answers
126 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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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 $\ce{F}$ ...
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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
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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 ...
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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 ...
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324 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 = ...
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1answer
405 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 ...
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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 ...
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1answer
41 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 ...
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1answer
94 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 ...
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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. ...
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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....
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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 ...
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1answer
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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 ...
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1answer
54 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 ...
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1answer
154 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 ...
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2answers
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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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1answer
126 views

What does it actually mean by stability of an atom

There are several rules related to stability of an atom, like octet rule, half filled or fully filled d orbital etc. But none of them (at my best knowledge) does not explain why an atom is stable when ...
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1answer
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Octahedral Crystal Field Splitting Orbital Energy Levels [closed]

(image source) In the above diagram, where do the 3/5 and 2/5 come from? Also, how are the $\ce{e_g}$ orbitals degenerate with each other?
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1answer
664 views

Where should I publish my formula related to Aufbau Principle? [closed]

I have made a formula for determining the sequence of orbitals which is currently obtained using the Aufbau diagram. So, I wanted to know where should I publish it (if it is new). I searched the same ...
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Which orbital participates in bonding of d and f block elements as these are never the outermost orbital?

For example: Yttrium: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d1 5s2 The outermost orbital is the s-orbital but d-orbital is unfilled. How does overlap of orbital take place in YCl3 as d-orbital is beneath ...
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1answer
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How value of energy of elecron becomes more negative and radius of orbit decreases with increase in the value of atomic number? [closed]

I know how energy of elecron and radius of orbit depends upon principal quantum number......But how it depends upon atomic number?
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1answer
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Does an orbital have its own energy, separate from the electron? Can I picture them as a entity independent from the hosted particle? [closed]

Does an orbital have its own energy, separate from the electron? If so, is it possible for an electron to have a different energy than the orbital it occupies?
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Do SALC-AOs really belong to their symmetry species?

I'm working through a molecular symmetry textbook and something keeps nagging at me. If I derive the SALC-AOs for NH3 (using the projection operator method), I'll get A1: $ \frac{1}{\sqrt{3}}(\...
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Focusing on HOMO when discussing thermal electrocyclic reactions

When taking into consideration the outcome of a thermal electrocyclic reaction, why do we focus specifically on the HOMO of the conjugated polyene? Why does it seemingly have the highest contribution ...
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Generating hybrid atomic orbitals for Boron

My professor was showing us how to form hybrid atomic orbitals for Boron by taking a linear combination of rotated 2p orbitals and 2s orbitals (of Boron). This was done in a particular manner such ...
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1answer
148 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 ...
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43 views

How to graph spherical harmonics in the Mac “Grapher” application?

I was wondering if it was possible to graph the spherical harmonics in the Mac grapher app. In their manual, there is a section that talks about graphing the spherical harmonics (page 54): This is my ...
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1answer
84 views

Check My Beginner's Guide to Shells, Energy Levels, Subshells, and Orbitals [closed]

I am a beginner trying to summarize what I've learned about: Shells Energy Levels Subshells and Orbitals all at the high school level. Unlike related threads, I'm going to try to: Define each word ...
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1answer
58 views

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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