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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Are radial nodes only within a sub level and angular nodes within an orbital lobe?
For radial notes, I have only see them depicted as separating areas within one sub level (1s, 2s, 3s for example).
However, for angular notes, I always see them depicted as separating areas within an ...
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Why do the s-orbitals overlap?
When I search photos for s-orbitals with a principal quantum number > 1, I see that they areas of electron probability overlap.
For instance, in the photo below, the 2s orbital space also occupies ...
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Are there other orbital filling states that are stable? [closed]
Popularly known, fully filled and half filled valence orbitals contribute to chemical stability.
But is there any evidence that other possible states of orbital stability exist?
Like 1/4th or 3/4th ...
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Why does the 3p Orbital Has a Circular Radial Node?
I'm a student learning the orbital shape now, and I have a question regarding the shape of the 3p orbital.
In the 3p orbital, the probability density has a dumbbell shape and the probability on the &...
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Do the paired electrons of subshells' degenerate orbitals contribute to the total exchange energy?
For instance, in d7, there are 5 electrons with the same spin, and 2 electron with the opposite spin, meaning that there are only 3 unpaired electrons. So, which of these would be correct?
(i) Total ...
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Nephelauxetic effect and covalency of metal-ligand bonds
As I was reading about nephelauxetic effects, which is the effect that atomic d-orbitals are bigger in a complex than in gaseous metal ions. The Racah interelectronic repulsion parameter gets smaller, ...
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What kind of hybridisation is there around the central carbon atoms?
I am currently working on an assignment and I am confused about what kind of hybridisation exists for the first condensed structure CH3CN. Does the CH3 have sp2 hybridisation? I suspect its that ...
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How do the orbitals in atoms synchronize their phases during the formation of a bond?
Suppose I have two hydrogen atoms, each with one electron in their 1s orbital. Then we can represent the wave functions of these two as say $|\Psi\rangle_1$ and $|\Psi\rangle_2$ for each of the two ...
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Ionization Energy equal to single electron energy [closed]
The ionization energy represents the amount of energy needed to detach an electron from an atom or molecule. Is it accurate to state that this electron possesses an energy precisely equivalent to the ...
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Confusion about the number of microstates for orbitals
I am very confused about the microstates for a specific orbital.
Let's suppose I have an electronic configuration
$$
\ce{[\dots] 2p^5}
$$
Considering the symmetry of the orbitals and the "...
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Why are p orbitals most important for stability? [closed]
Is there nice way to see/show/derive why p orbitals are so important for stability? Or asked differently: Why are elements with filled p orbitals on the right side of the periodic table? Why aren't ...
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Why do different orbitals have different shapes?
P and S orbitals have different shapes defining what kind of bond they have like pi bond, sigma bond etc. So I was wondering what actually determines the shape and each region for different types of ...
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Distance of Orbitals from Nucleus relation with Energy level and penetration power
I have studied that according to Aufbau rule the energy of subshells is dependent on the sum of $ n $ and $l$ values. This would imply that the energy of subshells in a shell varies as
$$ ns \lt np \...
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Do all p orbitals really have the same energy?
If we solve the time-independent Schrödinger equation for any atom by considering only the electrostatic potential, an electron has the same probability of occupying the $p_{x}$ orbital as it does the ...
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Energy of d(x²-y²) and d(xy) orbitals the same with respect to trigonal symmetry?
In the orbital splitting diagrams of trigonal planar and trigonal bipyramidal complexes the d$_{x² - y²}$ and d$_{xy}$ orbitals have the same energy. I have always assumed that this is because they ...
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Energy levels for H atom [closed]
Problem Statement:
The number of orbitals (for H-atom) which have greater energy than $3p_y$ orbitals: $3s, 3p_z,3d_{z^{2}},3d_{x^{2}-y^{2}},2p_y, 4d_{z^2}, 4p_{y}$
The solution says that energies ...
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Does the Hartree-Fock energy of a virtual orbital satisfy the virial theorem?
In calculating the ground state of atoms or molecules at the equilibrium geometry, the expectation values of the kinetic, $\langle T\rangle$, and potential, $\langle V\rangle$, energies relate to the ...
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What can visual observations of pi-bonding MOs explain about LCAO expansion coefficients?
For examples of CO and N2, what can their MOs tell us about their expansion coefficients?
I've thought that in N2, its symmetric so the expansion coefficients would be equal from the pi-bonding MO due ...
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How many m values are there for the 4f sublevel. In high school so no fancy words please! [closed]
How many m values are there for the 4f sublevel? In high school so no fancy words please!
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According to molecular orbital theory, is the antibonding orbital empy when electrons are found in the bonding orbital?
According to molecular theory when 2 atomic orbitals combine, 2 molecular orbitals will be created. So if the electrons are in the bonding orbital will the antibonding orbital exist and just be empy? ...
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If the 2 electrons of a hydrogen molecule are more likely to be found between the 2 hydrogen atoms, why does this diagram says otherwise?
So I am reading about bonding and antibonding molecular orbitals and i can't understand how does the probability diagram show that the electron density in the sigma 1s molecular orbital is greatest ...
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Valence Electrons and Ionisation
For bromine within it’s electron configuration the valence electrons are 4s2 and 4p5 and not 3d10 and 4p5, my chemistry teacher explained this as 4s2 being less shielded than the 3d orbital.
Valence ...
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How does an electrons's wave function change when it moves between energy levels?
I'm taking a class on QM and we're simulating the wave function of an electron in a box at the lowest energy level and I'm supposed to change the simulation to show the wave function for the next ...
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How would I draw orbitals for specific atoms (with shapes, not diagrams)?
I'm relatively new to chem and I'm learning about orbitals. I know that they have distinct shapes (s is a sphere, p is a dumbbell, etc.). However, apparently their shapes change when rotated (s ...
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Electron orbitals
Can electrons be found anywhere within the space described by a 3D orbital "90% of the time" (as stated in my textbook)? But that would mean they can be found right next to the nucleus or in ...
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What are the highest and lowest (un)occupied molecular orbitals in this nucleophilic reaction?
I need to find the highest occupied molecular orbital and lowest unoccupied molecular orbital for this reaction. I'm not really sure where to start. I think it might be an SN2 reaction but I don't ...
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In which orbital is the positive charge of central nitrogen present in diazomethane? [closed]
Where is the positive charge of central nitrogen located?
It cannot be in the pure p orbital because in that case there will only s-orbital left for hybridization which is not possible. If it's ...
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Self Consistent Field method and LCAO
I am reading about the Self Consistent Field Method and Linear Combination of Atomic Orbitals.
Suppose we have one electron and one nucleus, then we can solve the Schrodinger equation explicitly.
If ...
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Variation in the energy of the $\ce{\sigma_{2pz}}$ orbital
Is there a specific reason why the energy of the $\ce{\sigma_{2pz}}$ orbital varies relative to the $\ce{\pi_{2px}}$ and $\ce{\pi_{2py}}$ orbitals, depending on the atomic number of the atom?
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Is the periodic table ordered by bonded atoms and does that change the electron configurations and ordering? [closed]
In my book (Mortimer, The Basic Knowledge of Chemistry) the electron structure of the elements is introduced, there the relative energies of the atomic orbitals are shown:
1s < 2s < 2p < 3s &...
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Why does the same electron transition release photons of different frequencies for some elements?
Question: For elements in the same period with different numbers of valance electrons, why does the same electron transition release photons of different frequencies?
Example: For valance electrons ...
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What is the difference between exciting an electron to a higher bound state and removing it completely (ionizing the atom)? [closed]
We are reviewing quantum mechanics and orbitals in my class and I'm confused about the energies to move an electron to an excited state vs. remove it from an atom.
Even though the electron on a H atom ...
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Why would a metal form an ionic compound with a nonmetal from a lower period?
Take sodium iodide for example. I understand both elements can obtain a full outer shell via the electron transfer. But doesn't the electron move from a lower-energy orbital ($3s$ in sodium) to a ...
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Can two wavefunctions of 1s electrons in He atom have opposite phase?
Suppose we have a He atom. I understand that its wavefunction can be written as product of 2 hydrogenic orbitals:
$$\Psi(r_1,r_2) = \psi(r_1)\psi(r_2),$$
which in this case, are two 1s wavefunctions ...
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What Are Angular Nodes , Radial Nodes, Nodal Plane and Nodal Surfaces? [duplicate]
Actually, i am confused between all of them. some says that angular node is same as nodal planes and radial nodes is same as nodal surfaces... and what's the difference between nodal planes and nodal ...
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What is the energy difference between inner subshells?
For exemple, in silver the energy difference between the 4d 5s subshells is ≈ 4 eV (in the ultraviolet region, that's why it has no color, etc.), but what is the energy difference between some of its ...
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Why the electronic configuration of samarium is ending with 4f⁶6s²
What is coming in my mind is that 4f^7 6s^1 should be more stable as it allows two orbitals to be half filled rather than 4f^6 6s^2 in which only one orbital is completely filled....can someone please ...
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where could I find the standard atomic orbital energy of all elements?
I am trying to find the standard atomic orbital energy of all elements.
Here is the data I found in some old books:
I am looking for some more modernized data, I tried to look for the data in the CRC ...
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Why is orbital energy not the mean between ionization energy and electron affinity when the orbital has two electrons?
In this question it is asked why ferrocene is colored when the HOMO-LUMO gap seems to be beyond the visible light range. I tried to answer that orbital energies change with electronic transitions and ...
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Why does symmetrical distribution of electrons in d and f orbital lead to greate stability of these or orbitals in comparison to s orbital? [closed]
My high school textbook mentions the following as on of the reason for why Cr and Cu have thier 3d orbitals filled completely before their 4s orbital.
The extra stability of d and f orbital is due to:...
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Why is hybridization different in a ring? [duplicate]
Why is nitrogen $sp^3$ hybridized in a compound such as NH3 but $sp^2$ hybridized in something like pyrrole, which has a ring structure? In both cases there are three bonds and one lone pair.
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Probability density and radial distribution function of finding the most probable distance of electron in 2p orbital in hydrogen atom
Referring to the answer by DSVA (Most probable point for finding an electron in the 1s orbital of a Hydrogen atom)
There's a maximum of finding the electron at a certain distance away from the core (...
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What is the energy ordering of molecular orbitals in diatomic molecules of third and fourth period elements?
For diatomic molecules with less than 16 electrons, the list of molecular orbitals in order of increasing energy is:
σ1s < σ*1s < σ2s < σ*2s < (π2py = π2pz) < σ2px < (π*2py = π*2pz) &...
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Why do sp³ orbitals have tetrahedral symmetry when they are linear combinations of orbitals with octahedral symmetry?
I'm trying to understand how orbitals hybridize. What I understand—or at least think I understand—is the following:
The "standard" $\mathrm{s}, \mathrm{p}, \mathrm{d}, …$ orbitals are ...
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Hund's Rule for Determining Term Symbol Energy Order
In order to determine the energy order based on J-value for term symbols we employ Hund's rule:
In a less than $\frac12$-filled subshell Lowest J-value is Lowest energy
In a more than $\frac12$-...
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How to compute the electronic energy reported by Gaussian from the AlphaOrbitalEnergies?
I followed the instructions on Wolfram Language & System Documentation Center — FCHK (.fchk) to analyze the *.fchk file.
I ran an energy calculation with ...
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How do computational programs decide how many virtual orbitals to compute?
How do computational programs decide how many virtual orbitals to compute? For example, a Gaussian job of benzene at the TD-DFT B3LYP/3-21G level of theory calculates from 42 electrons a total of 66 ...
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2p wave function radial distribution
The following graph shows the values of the wave function $\psi_{210} $ (i.e. the $2\mathrm{p}_z$ orbital) versus the radius (divided by $a_{0}$).
I don't understand it, however, since the $2\mathrm{...
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Size of Orbitals, Making Intuitive Sense of Quantum Model, Nomenclature of Subshells in the Quantum Model
Alright, so I am doing the Quantum Mechanical (or what some people call the Wave Mechanical model) of an atom. There's this part where we have different zones of the probablity of finding electrons, ...
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Crystal Field Splitting Energy - Tetrachlorocuprate and Tetrachlorocobaltate
I'm a high schooler from India and it's my first time on this stack exchange. I was wondering why the crystal field splitting energy of tetrachlorocuprate differs so much from tetrachlorocobaltate.
...
