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Questions tagged [electronic-configuration]

In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals.

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Triplet oxygen ene reaction with enols

It is observed that whereas singlet oxygen is required for an ene reaction with an alkene to give an allyic hydroperoxide, triplet oxygen will react similarly with an enol to give an alpha-hydroperoxy ...
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Effect of spontaneous transmutation of atom in crystal

What happens to a compound when one of its atoms changes via spontaneous nuclear reaction to an atom with very different bonding? For example, beryllium-7 turns into lithium-7 with a half-life of 53 ...
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Program to compute multipoles of water at CCSD(T)-F12 accuracy

I want to compute traceless cartesian electrostatic multipole moment tensors up to fourth order (hexadecapole), at CCSD(T)-F12 accuracy using a large basis set. I'd like to be able to choose the ...
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Going from La to Ce, why is the extra electron added into the 4f orbital?

So, I am studying electronic configuration but the elements of the series of the lanthanides confused me. The electronic configuration of $\ce{La}$ is $\mathrm{6s^2\,5d^1}$ and that of cerium is $\...
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Trends in Slater's constant

I am aware of the various Slater rules to calculate the effective nuclear charge, $Z_\mathrm{eff}$ However, how can I decide the order in which the orbitals 2s, 3s, 3d, 3p, 4d, and 4f stand when ...
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Comparing two oxidizing agents using electron configuration

Which oxidizing agent from the pair $\ce{K_2IrCl_6/K_2PtCl_6}$ is stronger? Explain your answer using their electron configurations. We write the electron configurations for $\ce{Ir/Ir^{4+}}$ and $\...
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How to derive a state symmetry in D2h point group from its wavefunction?

Let's have an atomic carbon with the following electron configuration: $$ 1s^2 2s^2 2p^2 $$ One of it's levels is ${}^1S_0$, which is corresponding with the following state: $$ \begin{align} \left| ...
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Number of configurations/states for electrons in orbitals

I'm performing complete active space calculations for the prediction of X-ray absorption L edge spectra. This involves an excitation from 2p orbitals to the 3d orbitals of the metal. For the ...
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Identifying luminescent transitions for lanthanides

Using the ground-state of Eu(III), how can I identify the possible (number of) luminescent transitions from the $^{5}D_{0}$ excited state? I identified the ground-state term symbol for Eu(III) using ...
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Why group 13 elements don't show +2 as their major oxidation state?

These are the things I understand: 1) Group-13 elements show +1 and +3 as their major oxidation states(OS). 2) The general configuration of G-13 elements is $ns^2$ $np^1$. 3) In the ...
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What do the subscripts 1/2 and 3/2 for the p-orbitals refer to?

What does $p_{1/2}$ and $p_{3/2}$ mean when referring to electron configuration? I've seen sub shells and I'm assuming it has something to do with spin. I am asking this in regard to the $8p_{1/2}$ ...
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Relative energies of singlet and triplet states in Jablonski diagrams

In a Jablonski diagram, we have singlet and triplet excited states where spin is conserved or changed, respectively. My book says any singlet excited state is found to have higher energy than the ...
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Difference between change in energy level and hyperfine energy level?

The second is the duration of 9 192 631 770 periods of the radiation corresponding to the transition between the two hyperfine levels of the ground state of the cesium 133 atom. --> This ...
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Howcome orbitals become 'core-like' when electrons are removed?

It seems to me that f-orbitals for lanthanide metals are treated as 'core-like' when a certain number of electrons have been removed. Or, as Radiochemistry puts it, The 4f binding energy is so ...
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Tungsten 4+ ion magnetism?

I just had a quiz and struggled on a particular question: Tungsten forms a $+4$ ion. It is observed to be diamagnetic. The electron configuration for this ion may not be what you would expect. ...
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Some abnormalities in the Periodic Table

I observe some elements like $\ce{Cr}$ and $\ce{Cu}$. Some of them have strange oxidation numbers that don't really fit the purpose of making the element as stable as possible. Just Chromium, for ...
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Bond order analysis in molpro

I'm trying to compute bond orders in a molecule, let's consider S2 as an example. I'm not entirely sure what's the right way to do that, but I assume NBO (Natural Bond Orbital) should give me what I ...
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Why is nitrogen dioxide brown?

Nitrogen dioxide (NO2) is a reddish brown molecule, while its dimer nitrogen tetroxide (N2O4) is colorless. Can you give a reasonably detailed explanation for this from electronic structure theory? ...
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The difference between bonding and unpaired single electron radicals

I was wondering as to why would two unpaired single electron radicals form a bond. So, I tried to compute the added ground state energies of two particles in two distinct, yet identical boxes, The ...
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What effect does the concentration of a metal ion have on a flame test and why should small samples of the metal ion be used?

When we conduct a flame test, say we have a solution of $\ce{NaCl}$ mixed with methanol in a ceramic bowl and we light it with a match. What effect will [Na+] have on the colour we see? If we're ...
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PAW vs USPP: Pseudopotentials in commercial DFT codes

What is the difference between USPP (ultra-soft pseudopotential) and PAW (projector augmented wave) in commercial DFT codes?
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Are d electrons ever delocalized in metallic bonding

It has been my understanding that delocalized electrons that participate in metallic bonds come from the highest primary energy level, specifically from the s and p sublevels and that electrons in d ...
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Line spectrum of boron

I'm having trouble with this question from a first year undergraduate chemistry paper. The question states How many lines will appear in the line spectrum of the Boron atom if the valence ...
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Are the Phosphate and Sulfate ion diagrams with double bonds an invalid picture?

Whenever you see an image of phosphate, it's always shown having 5 bonds. 3 single bonds to anionic oxygen atoms and a double bond to an extra neutral oxygen. Not only that, but they're shown being ...
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Are bond orders always the same in isoelectronic diatomic species?

In my textbook of chemistry it is written that: In the Lewis description of covalent bond, the Bond order is given by the number of bonds between the two atoms of a molecule. ... ...
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Autoionization state

I am reading this paper: "Role of Autoionizing State in Resonant High-Order Harmonic Generation and Attosecond Pulse Production" In the paper a transition from the $\ce{In+}$ ground state to an ...
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Shortcut method to find atomic term symbols ignoring the spin orbit coupling

Is there any shortcut method by which we can find the atomic term symbols ignoring the spin-orbit coupling, i.e. ignoring the values of J. For instance, when writing the d-d transitions for any ...
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Bromination on aromatic compound

So guys, very quick question: Why does bromination occur at exactly this position on the aromatic ring? Has it something to do with the substituents and their respective electronic effects?
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Why is the electronic configuration of gold written in this order?

This is an example from my chem text. Eletronic configuration for $\ce{^79Au}$: $$\ce{1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^10 4p^6 5s^2 4d^10 5p^6 \color{red}{4f^14} 5d^10 \color{red}{6s^1}}$$ (...
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Reference for assignment of symmetry (term symbols) of electronic states

I am looking for a textbook and/or internet resource where I can find the reference for assignment of symmetry of electronic states systematically. For example, $$ \ce{^1\Delta^{}_{g}}, \ce{^3\Sigma^{...
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How to tell the needed doping element for semiconductors?

I was reading about a crystal that is a semiconductor, galena. I am confused on how to tell what elements are needed to dope it to make a p or n type semiconductor, as well as how to know which ...
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Causes for the irregular electron configuration of the lanthanides

I know what the electron configurations of the lanthanides are, but I was asking myself, why they are so irregular. The configutation of Lanthanum is $\mathrm{5d^1\ 6s^2}$, but according to the ...
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Band alignment of heterojunctions

I have seen several band bending diagrams in journals and the web. However, I am not sure as to how they align them. Some diagram appear to align the vacuum level and some align them by Fermi Level. I ...
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How does the electron configuration of platinum relate to its stability?

Does platinum's electron configuration, [Xe] 4f14 5d9 6s1, influence its reactivity and stability? Is the electron configuration the primary contributing factor to platinum's relative inertness? ...
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Multiple values for the magnetic quantum number and the spin projection quantum number?

The valence electron configuration of boron is $2\mathrm{p}^1$. So, $n=2$, and $l=1$. $m_l$ ranges from $-l$ to $l$. Can I say $m_l$ (for the specified electron) may be (-1 or 0 or +1) or should I ...
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Fermi Level of an alloy

How could one calculate the Fermi level of a copper-nickel alloy? They are both structurally face-centered cubic, however how would this structure affect the Fermi level of the individual atom or the ...
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How to find the highest and lowest oxidation state of transitional metal

My teacher taught me the formulas 'nS' and 'nS+(n-1)d' to find the highest and lowest oxidation state of transition elements. He gave the example of $\ce{Mn}$ and showed that the numbers were +2 and +...
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How do I calculate the full configuration interaction Hamiltonian of H2

I have been trying to follow the paper titled "Towards Quantum Chemistry on a Quantum Computer" (https://arxiv.org/pdf/0905.0887.pdf) by simulating their results on a quantum computer simulator. ...
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Can the electrons be above the Fermi level(in a band gap)?

I've been searching this online for some time. It seems to be ignored most of the time but I found this on one website and I'm just trying to confirm it's true. Note that although the Fermi ...
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The affect of effective nuclear charge on energy gap between subshells

A few days ago my teacher taught me about $\mathrm{d}$ orbital contraction. He said that in $\ce{SF6}$ the hybridization of sulphur is $\mathrm{sp^3d^2}$. He said that although the $\mathrm{d}$ ...
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Electron configuration of Y(2+) ion

Why is the electron configuration of $\ce{Y^2+}$ $\mathrm{[Kr]5s^1}$ rather than $\mathrm{[Kr]4d^1}$? It seems as though there are numerous anomalies from the typical electron configuration rules, but ...
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What intrinsic property do metals have that causes their delocalisation?

So I understand that electrons in metals delocalise completely and are free to move around. But my question is, why would something like Nitrogen not delocalise, whereas say Iron or Bismuth does? What ...
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Transition metals have a half filled s band in their metallic states

I was reading this "Chemical bonding at surfaces and interfaces" book. Here in page 69, they argued that interactions of transition metals to s band of adsorbate would be same because transition ...
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Are there no d-electrons in calcium?

For calcium, the electron configuration is $\mathrm{1s^2\:2s^2\:2p^6\:3s^2\:3p^6\:4s^2}$. Does it mean there's no electron in d sub-shell? Also, how would one write the electron configuration for a ...
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Transition of electron from HOMO to LUMO?

Molecules usually have certain number of (doubly) occupied molecular orbitals and an infinite number of unoccupied molecular orbitals but the probability of electron makes the orbitals shapes so, how ...
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Experimental Validation of Schrodinger's Electron Cloud theory

I am currently doing a report for school on the electron cloud atomic structure theory. One of the major points on my report is the experiments performed by the scientists (Schrodinger and Heisenberg) ...
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Why does this reaction take place in terms of electronic structure?

I need to know, in terms of electronic charge - the electrophiles and nucleophiles involved - how the electronegativity of the potassium and hydrogen atoms alongside the hydroxide and H+ ions result ...
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Difference between inorganic and organic semiconductors: electronic structure or configuration, or?

Organic semiconductors differ from inorganic semiconductors. In organic semiconductors the molecules are held together by weak van der Waals interactions and in inorganic semiconductors by covalent ...
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Removal of electrons from orbitals doubt

I recently encountered a question asking whether [PtCl4]2- has square planar geometry. I know that Pt has an electronic configuration of [Xe] 5d9 6s1, in the given compound Pt2+ is there, so the E.C ...
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Can factors such as non-chelating ions in solution or the temperature of solution change the d orbital splitting of complexes?

My currently primitive understanding of metal complexes is that the d orbital splitting depends on: Identity of central ion Charge density of ligand Geometry of complex ion oxidation number of ...