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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What is the electronic structure of Mn in KMnO4 and K2MnO4?

I know that is is d3s hybrid. But in my book it is unclear which orbitals participate in pi bond with O. I think it should be both p and d orbitals of Mn that do.
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What is the definition of a bipolaron and a dipolaron?

I wondered about the exact definition of a bipolaron? In particular, if I have an oxygen vacancy in a metal oxide and the 2 excess electrons (when forming a neutral oxygen vacancy) localise on the 2 ...
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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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Why is a compound that is more stable gives out less energy upon reaction? [closed]

I am having trouble relating stability with energy released. For example, I am looking at a statement regarding Benzene that says, since delocalised electron model of Benzene is more stable than the ...
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Why is the graph of fluorescence vs. wavelength continuous?

If the emission of a photon from an excited state to the ground state occurs with a precise energy, then why is it that wavelengths that differ from lambda max have values on a fluorescence vs. ...
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How to write electronic configuration of p-orbitals?

For example, the electronic configuration for the element boron can be writen as: 1s2 2s2 2p1 However, it is can be written more accurately by taking the different p-orbitals into account: The ...
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Two different electronic configurations for cerium

Depending on the textbook there are two different electronic configurations stated for cerium. On the one hand $$[\ce{Xe}]\mathrm{4f^15d^16s^2}\quad$$ and on the other hand $$[\ce{Xe}]\mathrm{4f^...
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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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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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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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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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What are the differences in shapes between molecular geometry and electronic geometry?

In my chemistry course we are told that molecular geometry considers only atoms as part of the shape, while electronic geometry considers atoms and electrons as part of the shape. However, I can't ...
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Ammonium considered as metal

Why ammonium ion has very similar properties to the heavier alkali metals and is often considered a close relative? Ammonium is expected to behave as a metal ($\ce{NH4+}$ ions in a sea of electrons) ...
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Cerium electronic configuration change from 0 to +2 oxidation state

Cerium in $0$ oxidation state has electronic configuration $$[\ce{Xe}]\mathrm{(4f)^1(5d)^1(6s)^2}$$ But when it gets oxidised to $+2$ state, it becomes $$[\ce{Xe}]\mathrm{(4f)^2(5d)^0(6s)^0}$$ ...
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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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Why BiCl5 isn't stable?

I read this in a textbook: $\ce{Bi(V)}$ is very unstable and is a good oxidizing agent. Why does it happen that way? Is it because in $\pu{+5}$ oxidation state $\ce{Bi}$ pulls in more electrons ...
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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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How to specify atomic carbon terms in the coupled and uncoupled representation?

So, we know, that the atomic carbon in the electronic configuration $1s^22s^22p^2$ has the following terms $${}^1S, {}^1D, {}^3P$$ My question is - how can I correctly specify these terms in the ...
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Aufbau principle in filling Ti

A few weeks ago, I was given this question to complete: The ground state electronic configurations of Ti is $\ce{[Ar] 4s^2 3d^2}$ State whether it follows the Aufbau principle or not. If not, ...
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What does it mean that an electron quantum numbers are n1= 4 - l1?

I'm trying to solve some exercises from the 2017 IChO, and the problem 6-A1 states that in first ionization, an electron with the quantum numbers $n_1 = 4 - l_1$ is removed. Now, I've never seen ...
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Why is helium considered as a non-metal?

How can helium be considered as a non-metal based on its chemical properties? Helium is a noble gas; it does not take part in chemical reactions under ordinary conditions. But non-metals tend to gain ...
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Software for the atom model of all elements [closed]

I want an atom model with shells but I haven't found one yet and the only software that created an atom was Cinema 4D. This software is not for beginners like me and I used a tutorial to make an atom ...
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Density of d-block elements

Something that confuses me slightly is the trends in density when comparing periods 4, 5, and 6 in the d-block. Looking at periods 5 and 6, the density peaks at group 8, with ruthenium and osmium, ...
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Which is more reactive, chlorine radical or chloride ion?

Ions are very reactive for obvious reasons (i.e. Coulomb force); $\ce{Cl-}$ ions will be very quick to form an ionic bond with positive ions (unless inhibited, e.g. through being in a solution; let's ...
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Molpro - Connection between atomic term symbols and system symmetry

Let's say I have a carbon atom with the electron configuration $1s^22s^22p^2$. We know, that using atomic term symbols we can describe the following states: $${}^3P_0, {}^3P_1, {}^3P_2, {}^1D_2, {}^...
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What is the sense of electronic configuration of an atom if an electron can be in any superposition of energy eigenfunctions?

I recently started learning abou the quantum mechanical explanation of hydrogen atom. In the derivation of the wave functions of hydrogen atom we find its energy eigenfunctions. But according to the ...
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Connection of term symbols with specific microstates for atomic carbon

I'm currently studying atomic term symbols. I wanted to try it on a simple atomic carbon with the electron configuration $1s^22s^22p^2$. I know, that only open-shell electrons are involved in the ...
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Why is the active space for the dinitrogen cation defined this large in my example?

I have a Molpro script which computes $\ce{N2^+}$ potential energies. The significant part is the input for the wave function: ...
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How to explain the excited states in the dinitrogen cation?

The $\ce{N2^+}$ molecule has the molecular orbitals $$\ce{\sigma(1s)^2\; \sigma^*(1s)^2\; \sigma(2s)^2\; \sigma^*(2s)^2\; \pi(2p_x)^2 \; \pi(2p_y)^2 \; \sigma(2p_z)^1,}$$ which can be seen on the ...
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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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Molpro - Simple explanation of OCC, CORE, FROZEN and CLOSED orbitals

I'm beginning with quantum chemistry and I'm supposed to do some ab initio calculations with Molpro. The problem is, I don't understand the orbital specification very well. Let's say, I have the ...
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Can two atoms with the same amount of electrons but differing electronic configurations be considered isoelectronic?

Can two atoms with the same amount of electrons but differing electronic configurations be considered isoelectronic? For example, would we consider yttrium(I) $(\ce{Y+})$ with configuration: $\ce{[Kr]...
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What is the difference between carbon in an excited state and with sp³ hybridization?

What is the difference between the carbon in the excited state, $\ce{[(1s)^2] (2s)^1 (2p)^3}$, and $\pu{sp^3}$ hybridization?
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Find the Electronic Configuration of an Iron Atom [closed]

I'm confused. Iron has 26 electrons and I wrote down $\ce{1s^2, 2s^2, 2p^6, 3s^2, 3p^6, 4s^2, 3d^6}$ yet my answer booklet says $\ce{1s^2, 2s^2, 2p^6, 3s^2, 3p^6}$ but that is only 18. How can it be ...
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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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the pattern of losing electron [duplicate]

The question is the electron configuration of $\ce{Fe2+}$. Why does it lose the electron of $4s^2$ first instead of losing $3d^2$? I consider the pattern of the losing electrons in the $p$ orbital. ...
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Molecular electronic state symmetry

I am trying to work out the ground state symmetry of electronic states. The paper states the GS symmetry is $^6A_1$ for the right hand side electron configuration and $^4B_1$ for the LHS in the D$_{2\...
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Is cobalt(II) in the hexaamminecobalt(II) complex high spin or low spin?

I want to determine the electronic configuration of $\ce{Co}$ in $\ce{[Co(NH3)_6]Cl2}$ with Crystal Field Theory. I know that since the complex is octahedral, there would be degeneracy breaking and ...
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Lewis structure for magnesium diboride

What is the Lewis structure for $\ce{MgB2}$? I just read that it is a superconducting material (up to a relatively high critical temperature, 39 K) and am wondering if this has to do with its ...
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Why electron configuration of tungsten doesn't obey the full & half full (stability) rule? [duplicate]

So I was reviewing chemistry lesson and I am curious when I saw the electron configuration in the VIB group: For $\ce{_24Cr}$ we write the electron configuration $\ce{_18[Ar] 4s^1 5d^5}$ instead of $\...
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Knowing that CI is variational for any basis set, why is coupled-cluster variational in the full correlation limit?

This is the question asked in Martin's comment to my answer to: Why is Coupled Cluster not variational? In the comment I was also asked to provide a publication as a reference:
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Very elementary question about valence electrons of ionic compound

In a university entrance question, I found this question: What is the number of valence electrons of $\ce{Mg(OH)2}$? Answer = 24 I know that Mg has 2 valence electrons and O has 6. But I don't ...
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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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Regularity of electron configuration for heavier atoms [closed]

Edit: Is there structure in the nucleus that might be responsible for part of the regularity of the (ground-state) Aufbau process? The periodic addition of electrons is more than one might naively ...
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Valence shell expansion and sulfur

I've been searching some things regarding the ability of sulfur to accomodate negative charge and reached the conclusion that it's due to its size and its ability to expand its valence shell. I can't ...
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Electronic configuration of vanadium ion in a compound with magnetic moment 1.73 bm [duplicate]

Vanadium has $Z = 23$ and so the electronic configuration of an isolated neutral atom in the gas phase would be $\ce{1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^3}$. Now, magnetic moment of 1.73 means 1 ...
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Why the energies of orbitals in the same subshell decrease with increase of atomic number?

Why the energies of orbitals in the same subshell decrease with increase of atomic number? For eg., energy of 2s orbital of hydrogen atom is greater than energy of 2s orbital of lithium atom. What is ...
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What do you think is a good way to explain electronic configurations? [closed]

Understanding electronic configurations is vital, but a huge number of students face difficulties in understanding the why and the how. What approach do you think I should take in explaining ...
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Accuracy benchmarks for atomic multipole moments

Thermochemical accuracy is regularly quoted as 1 kcal mol$^{-1}$, or 4.2 kJ mol$^{-1}$. I'm expressing some data and I want to use benchmarks like this to validate them, however, they are not all in ...
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Jahn Teller Effect for d4 low spin configurations

Why does Z-in take place in $d^{4}$ low spin configuration whereas in Z-out one can get all the 4 electrons in $d_{xz}, d_{yz}$ which would lead to lower energy

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