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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Typical runtime for CASSCF calculations

I'm doing single point energy calculations of FeS using ORCA. I originally used DFT with a variety of functionals, and these calculations all took less than a minute. Now I'm attempting to run CASSCF ...
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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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Why don't we see these lanthanide species?

For most lanthanide metals$^{[1]}$, the stable oxidation state is III. The general electronic structure$^{[2]}$ is $$\ce{[Xe] 4f^{0}^{-14} 5s^2 5p^6 5d^{0}^{-1} 6s^2}.$$ Elements that have the d-...
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Predominance of III oxidation state for lanthanides [closed]

For most lanthanide metals, the stable oxidation state is III [*]. The general electronic structure is $$\ce{[Xe] 4f^{0}^{-14} 5s^2 5p^6 5d^{0}^{-1} 6s^2}\ \ [**].$$ Elements that have the d-electron ...
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35 views

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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Clarification on absorption spectra and crystal field theory

My textbook, Chemistry: The Central Science, gives this figure to explain the purple color of the hexaaquatitanium(III) ion: Such absorption spectra are common to chemistry and biochemistry. ...
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74 views

Why isn't 4s1 electron of Chromium the last electron?

I know that to aid the symmetry of singly occupied orbitals one electron jumps from 4s orbital to 3d orbital thus giving Chromium the configuration 3d5 4s1. But my question is, when we're evaluating ...
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Molecular term symbols for excited state oxygen

What are the possible term symbols for excited state oxygen with configuration $(1\pi_u)^3$,$(1\pi^*_g)^3$ (all other occupied orbitals are closed shell)? Based on the possible values of S and $\...
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33 views

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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22 views

table of expanded electronic structures of atoms

Where can I find the table containing expanded electronic configurations for atoms in periodic table, showing how outer electrons are distributed between different atomic orbitals? Well, i need just ...
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32 views

Why does electron configuration in the periodic table is different when you follow the aufbau principle? [duplicate]

. In periodic table for example Ag has an electron configuration of [Kr] 4d10,5s1 but when you do it yourself using Aufbau principle it should be [Kr] 5s2 4d9. Why is that? When ask for Ag + valence ...
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Hund's rules for Li, contradiction?

Hund's rules basically state that we sould maxiumise $S$ and for a given value of $S$ maximise $L$. So let us take the case of Li. Li has 3 electrons, clearly the first 2 are in the $n=1$ state, with $...
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61 views

Why does Boron only need 6 valence electrons unlike the standard 8?

So I was a bit confused. Hydrogen and Boron seem to be the only outliers to the octet rule. Hydrogen makes sense because it has only one shell and 2 electrons complete its shell. Boron's configuration,...
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21 views

Are there any strategies to determine bond order and hybridization rankings without drawing the Lewis Structure?

I'm not Chemist. I'm taking a chemistry class in college, and the test review contains many questions where I'm asked to rank from least to greatest based on bond order, polarity, and bond angles. I ...
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25 views

Why aren't 1D1 and 3S0 valid term symbols for a combination of 2 p electrons

I have it given that for the configuration 2p13p1 the term symbols and levels are as follows: 3D3, 3D2, 3D1, 1D2, 3P2, 3P1, 3P0, 1P1, 3S1, 1S0 However it seems to me that 3So and 1P0 should also be ...
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How to assign charges? [duplicate]

I know this may sound naive but this is actually confusing me : I was seeing the structure of Borax and see that the Borons (which actually needs only 3 bonds) that form 4 bonds are shown with a ...
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Electronic Transport Phenomena not covered by Bandstructure in Solid State Physics

From what I have read, most of the electronic transport phenomena in solids state physics seems to able to be determined with the bandstructure. Schottky Barriers, bandgaps, band discontinuities can ...
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269 views

The effects of adding neutrons to an atom

So neutrons are neutral in terms of charge, and adding neutrons to an atom affects its atomic mass. But when neutrons are added to the nucleus, the nuclear radius would be affected. Couldn't that ...
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25 views

Electron counting in an ethenetriplatinate complex

In $\ce{[Pt_3(C_2H_4)]-}$, how many electrons are there around $\ce{Pt}$? While solving this problem I thought three $\ce{Pt}$ formed a triangle with ethylene above. But I was confused about how 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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246 views

Why is this a Lewis structure of ethyl acetate?

I read somewhere that the structure in the following picture is a Lewis structure of ethyl acetate. However, I don't understand why: The $\ce{C}$ has a positive charge, but only three bonds The $...
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Is PVP conducting or non conductiing?

polyvinyl pyrolidine is a compound used for making nanoclusters. Is it a conducting or nonconducting compound?
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32 views

The stability of the cupric and cuprous ions

My teacher told me that $\ce{Cu^2+}$ is more stable than $\ce{Cu+}$ in solution, but why? I think $\ce{Cu+}$ is $\ce{[Ar] 3d^10 }$ ,$\ce{Cu^2+}$ is $\ce{[Ar] 3d^9}$, why is $\ce{Cu^2+}$ more stable ...
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84 views

How many d-electrons are in the outer shell of the metals in following compounds: [duplicate]

How many d-electrons are in the outer shell of the metals in following compounds: ZnS Do I just use Zn^2+ and as I know that in Ions the s orbitals are removed first I count 10 d electrons? However ...
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How many d-eletrons are in the outer shell of following compounds:

How many d-electrons are in the outer shell of the metals in following compounds: $\ce{ZnS}$ and $\ce{NiS}$ So sulphur does not has any $\ce{d}$ electrons and $\ce{Zn}$ has $10\ce{d}$ electrons. ...
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69 views

What is a electronic configuration of scandium ion? [closed]

The electronic configuration of Scandium is: $\ce{[Ar] 4s^2 3d^1}$ What is the electronic configuration of Scandium ion? Also about the electronic configuration of Cobalt, which is $\ce{[Ar] 4s^2 3d^...
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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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42 views

Line spectrum problem

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 electron ...
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Electron configuration of Excited States of Fe

The electron configuration of the ground state of $\ce{Fe}$ is $\mathrm{1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^6}$. What are the configurations of its first and third excited states? The first excited ...
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Why doesn't tetrachloridotitanate(II) obey the 18-electron rule?

I have worked out that the complex comes to 10 electrons, however I do not understand why it does not obey the 18-electron rule? What are the factors that account for this?
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What is the correct order of subshell energies? [duplicate]

I was taught in high school that the order is given by the Aufbau Principle: 1s>2s>2p>3s>3p>4s>3d>4p>5s>4d>5p>6s>4f>5d>6p... Why is the 3d subshell higher in energy than the 4s subshell if it is in a ...
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196 views

Electron orbital diagram of Vanadium?

I am learning about electron configurations and came across the "exceptions" of Cr and Cu where electrons actually half fill the p orbitals instead of the expected s orbitals. I thought maybe Vanadium ...
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Why this confusing Electronic Configuration of Niobium…? [duplicate]

I am new to this electronic configuration topic, but after a little digging i have a question. Why the electronic configuration of niobium is not Kr 4d3 5s2. I mean its just unlike the others...why is ...
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Why ground-state configuration is consistent (“additive”) from one element to the next?

Ground-state configuration ("electron shells") is consistent throughout the periodic table, for example: (source) Why is it this way if the Hamiltonian of each atom is different? In other words, why ...
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Where can I find a collection of density functional parameterizations?

I want to implement a solution to the electronic Schroedinger equation using DFT. I know there are many, many functionals to choose from but don't know where to start. I'd like to start with a couple ...
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Why does the electronic distribution of Calcium is 2,8,8,2 when 3rd shell(M shell) can hold 18 electrons?

I know by the formula 2n^2, the total no. of electrons in K, L, M, N shells are 2, 8, 18, 32 respectively. But here electronic configuration of Calcium is not correct if we go solely by this formula. ...
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Orbitals and Pauli Exclusion Principle without Slater determinants

I'm trying to understand how to apply the pauli exclusion principle to the Born-Oppenheimer approximation of molecular structure. Let me preface this by saying I'm not a chemist nor physicist. I'm a ...
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Anomalous Electronic Configuration of Thorium

The electronic configuration of thorium ($Z=90$) is $5\mathrm f^0 6\mathrm d^2 7\mathrm s^2$. But, according to the aufbau principle, the electrons should first enter the $\mathrm f$ subshell and not ...
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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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Comparing two oxidizing agents using electron configuration

I'm being given the task to choose which oxidizing agent from the pair $K_2IrCl_6/K_2PtCl_6$ is the strongest and explain my answer using their electron configurations. We write the electron ...
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1answer
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Why does ionization increase from Li to Be? [duplicate]

If ionization energy decreases from $\ce{N}$ to $\ce{O}$ due to the pairing of electrons (causing electric repulsion and greater potential energy) in the $\mathrm{2p}$ orbital in the $\ce{O}$ atom, ...
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2answers
471 views

How many bonds can Hydrogen make?

Recently I saw a video which told me that Hydrogen has a valency of 1, i.e, Hydrogen can only bond with 1 other atom. But since hydrogen wants a complete shell, it can have 2 covalent bonds with 2 ...
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1answer
58 views

Chemical reactions and filled orbitals [closed]

If the outermost shell of an atom is fully filled, is it necessary that it will not participate in a chemical reaction? A chemical reaction is a process that leads to the transformation of one set of ...
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Filling orbitals with electrons

Excuse me if this is a duplicate of some question I failed to find. Imagine there is an electron-stripped nucleus with Z protons, in high vacuum and isolated. Then you add electrons, one by one, and ...
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120 views

Which statement is correct about electron orbitals and energy levels?

Which statement is correct about electron orbitals and energy levels? A. Yttrium, $\ce{Y}$ ($Z = 39$) is the first element in the periodic table with an electron in a f sub-level. B. The ...
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Why ionic radii of Cu2+ is less than Zn2+?

Fully filled orbital has more effective nuclear charge than incompletely filled orbital. So atomic or ionic radii of elements or ions having fully filled orbitals should be less than that of elements ...
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60 views

Calcium reactivity vs electronic configuration

Calcium is an alkaline earth metal, so it is reactive. But, it has two valence electrons. Don't those two electrons fill up the first energy level? Isn't an atom with a full energy level considered ...
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Free radicals vs Hund's rule contradiction?

How do we reconcile these two statements? Formation of electron pairs is energetically favorable. Therefore, free radicals are particularly reactive Hund's rule - it takes energy to pair electrons, ...