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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Force on an electron in a given orbital [on hold]

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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Using comparisons for one atom to compare different atoms

I am trying (albeit rather unsuccessfully) to grasp a basic understanding of electrons in atoms and related trends like ionization energy, atomic radius, etc. One assertion that all my professors seem ...
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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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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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63 views

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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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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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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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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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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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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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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522 views

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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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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Spacial 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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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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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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611 views

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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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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Disproportionation of Au(II)

Cu(II) and Ag(II) complexes are known to exist while Au(II) is unstable and disproportionates to Au(I) and Au(III). My guess as to possible reasons to this effect is that Au(II) like Cu(II) and Ag(II)...
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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
178 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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Half/fully filled orbital stability

Beryllium the configuration is [He] 2s2 i.e fully filled but still quite reactive Also in neon [He]2p4 , neither half filled nor fully filled, still quite stable compound (As it forms compound with ...
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How to Choose Orbitals for Hybridization

Recently, I was reviewing my textbook regarding orbital hybridization, and one of the problems was to determine the hybridization of each of the atoms in $\text{CO}_2$. I understand why the ...
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Why does ionisation energy to remove electrons from the same subshell increases? [closed]

Electrons in the same subshell possesses the same energy. So why does ionisation energy to remove electrons from the same subshell increases? For example, $\mathrm{2s^2}$ has two electrons. Since ...
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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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1answer
224 views

Why does sp hybridised orbital have more directional character than p orbital?

It states so in my textbook. But since s orbital is non directional, shouldn't sp hybridized orbital be less directional in character than p orbital?
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Subscript on Orbitals [closed]

What do the subscripts on the orbitals (such as px, py, pzetc) mean and how can one derive these or at least gain a fundamental understanding of each? Do they describe the geometry of the shape? And ...
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Why does beryllium lose two electrons when it’s orbitals are already full?

I have a rudimentary understanding of orbitals, as in what they are, the shapes (l, I think) and of the principles. So I was doing the electronic configuration for beryllium, it has 4 electrons. So ...
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How to evaluate the expectation value of the Hamiltonian for a three electron Slater determinant?

I'm having trouble with a few concepts dealing with slater determinants and many electron systems. In particular, when dealing with 3 electron systems, I know that $$ \psi_0 = \frac{1}{\sqrt{6}} \det ...
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Strange “far out” orbitals in HF and DFT calculations. Why do they occur?

I calculated some orbitals and I get quite strange results with orbital geometries I wouldn't expect from MO theory. A more experienced colleague just said: "That's always the case with big basis sets,...
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Chemical bonding based on hybridisation model

A snippet from a textbook: Therefore, the hybridization model predicts that an $\mathrm{sp}$-hybridized carbon atom is more electronegative than an $\mathrm{sp}^3$-hybridized carbon atom. Evidence ...
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Why ionisation enthalpy of early lanthanides are expected to be greater than early actinides?

In my book Chemistry Part I (NCERT XII), a statement on p. 232 goes like this: It is evident from the behaviour of the actinoids that the ionisation enthalpies of the early actinoids, though not ...
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Identifying orbital given electron probability density plot

Being a high-school student, I only have a qualitative understanding of the wave mechanical model of atom. Below are my inferences regarding the plot shown in the above picture: The concerned ...
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460 views

Why are pi antibonding orbitals lower in energy than sigma antibonding orbitals?

I know when a carbonyl group is attacked by a nucleophile, the electrons of the nucleophile enter the antibonding π orbital of the $\ce{C=O}$ bond, which breaks the π bond. My textbook says that ...
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What about the aromaticity of cyclopropenylidene?

Here's a compound which we have to tell whether it's aromatic or not. Drawing pi-orbital for the 3-membered ring, I think there are only 2 pi electrons delocalised all over the ring. The orbital ...
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What is the difference between Orbitals and energy level? [duplicate]

What is the difference between Orbitals and energy level? The energy level is the same as an electron shell, right? And as far as i know Orbitals are area with high probability of finding an electron. ...
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Oxidative Addition - Really concerted?

I guess you are all familiar with the oxidative addition or reductive elimination reaction in organometallic chemistry. If you read further into the topic you may find different pathways like via ...
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1answer
284 views

Explaining why s and p orbitals do not interact

While going through molecular orbital theory, my chemistry teacher mentioned that the reason why there is no significant interaction between $\ce {s}$ orbitals on one atom and $\ce {p_x}$ and $\ce {...
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How do we recognise a Hybridised Sp3 orbital? [closed]

As far as i know the sp3 orbital is a combination of orbitals. But how do we know if we have a hybridised orbital or not?