A method of studying bonds between atoms in which electrons' motions are defined as being all around the molecule, though influenced by nuclei.

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Why does symmetry have to be maintained in molecular orbitals?

Using the example of $\ce{XeF4}$: What is the physical explanation enforcing the symmetry of the $\ce{1b_{1g}}$ orbital on the fluorine atoms? Why isn't the symmetry of a nonbonding orbital ...
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123 views

why do 2 atomic orbitals form 2 molecular orbitals?

According to molecular orbital theory, two atomic orbitals form two molecular orbitals analogous to waves combining constructively or destructively but how can a wave combine destructively and ...
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83 views

How to know whether s-p mixing will happen in heteronuclear molecules?

How do I know whether s-p mixing would occur in some diatomic heteronuclear molecules like CN, CO, NO etc?
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493 views

Using MO theory, give an explanation for the C-C bond length in cyanogen

1. The problem statement, all variables and given/known data 2. The attempt at a solution I know that the MO diagram for CN- is this: I am unsure how to draw the MO diagram for cyanogen. I know ...
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1answer
558 views

Draw a simplified MO diagram for the pi system of Methyl vinyl ether

My attempt at the answers: i) 2 bond pairs and 2 lone pairs on oxygen atom therefore bond angle of slightly less than 109.5 degrees, around 104 degrees. ii) 120 degrees bond angle therefore sp2 ...
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250 views

How many electrons are there in the pi-system of cyanogen?

I know that there are 18 electrons available for bonding in the entire molecule, and that 6 of these are used for sigma bonds. That leaves 12 left over. Which molecular orbitals best describe the ...
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1answer
55 views

What is the usage of orbitals more complex than f orbitals?

Every high school learner, in each corner of the world, faces the lesson History of Atom during his courses, just as I did. We learned about s,p,d and f orbitals, though there were no signs of ...
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26 views

Search materials by HOMO, LUMO and work function

I need to search organic semiconductors for organic photovoltaics (OPV) by their HOMO, LUMO, work function at 300K (as I understand, WF cannot be derived from HOMO and LUMO because semiconductor can ...
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38 views

What are the molecular orbitals of the hypothetical linear H₃⁺ molecule?

What would be the wave function of the lowest energy molecular orbital of a hypothetical linear H3+ molecule? According to the LCAO method, I feel the lowest energy MO will be 1s(A) + 1s(B) + 1s(C). ...
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53 views

Delocalization of pi electrons in nitrate ion

In my textbook, as examples of delocalization of pi electrons, benzene and nitrate ion have been considered. Benzene, due to symmetry of its resonating structures is simple enough. We assume that ...
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1answer
66 views

How to explain the effect of hyperconjugation on the stability of alkenes with MO theory?

Hyperconjugation stabilizes carbocations and that makes sense because electrons are given to the empty p orbital. But how does it stabilize alkenes ? Can MOT be used to explain it ?
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27 views

Non stationary effects of molecular orbitals

We have been learning a bit about molecular orbitals in class. However, we have always considered things under a quasistatic approximation. What are some effects that can only be explained by not ...
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39 views

How is ethanenitrile protonated?

I know that the proton will attack the HOMO, but I'm having difficulty imagining how this will happen. Thank you.
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134 views

How can BN be paramagnetic?

I read something recently that said "BN has been observed in the gas phase, is paramagnetic, and has a vibrational frequency lower than N2. These properties can be explained by the molecular orbital ...
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1answer
322 views

Why does AlCl3 dimerise to Al2Cl6 at low temperatures?

I know that it has something to do with HOMOs and LUMOs (I can't what the HOMO/LUMO for AlCl3 is, though).
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28 views

Relating Molecular Orbital Theory and Valence Bond Theory

As I have studied both the theories only superficially, I am unable to correlate them. I would like to know the link between the two.
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54 views

Molecular Orbital Theory and No. of bonds

The order of filling of molecular orbitals $\ce{O2}$ by MOT is this : But from it, how can I deduce that there is one sigma and one pi bond in an oxygen molecule ?
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175 views

The “rules” for LCAOs in Molecular Orbital Theory

In our course on physical chemistry, which involves MOT, we have been taught that in the LCAO approach, the wave function for a molecule... say hydrogen ion, can be approximated by a linear ...
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2answers
91 views

Why is an excited helium dimer created in this collision experiment?

Why does a collision between an excited helium molecule (He*) and a ground-state helium atom create He2*? Is it something to do with the lower-energy orbitals? I'm not really sure at all.
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38 views

MO theory methods other than LCAO

What methods other than linear combination of atomic orbitals does MO theory use? Which one is the most accurate and comprehensive?
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108 views

Why hybridization occurs in diatomic molecule

In diatomic nitrogen There are two electron configurations I'd like to compare: 1s2 2s2(lone pair) 2p3(the bonding electrons sigma,pi,pi) 1s2 2sp(lone pair) 2sp(sigma bonding) 2p2(pi,pi bonding) ...
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115 views

C=O and C=C antibonding orbitals

Why is the pi star orbital of the C=C bond higher in energy than the antibonding pi orbital of the C=O bond? I thought it was the other way around; it's relatively easy to add something to a C=C ...
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50 views

Irreducible Representations to Classify Atomic Orbitals [duplicate]

I have some major confusion on Irreducible Representations. An example of a problem i have is Based on the character table for the point group of each of the follwing molecules, which irreducible ...
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1k views

What are t2g and eg in CFT?

In the Crystal Field Theory, when the splitting of the d-orbital occurs, it gets divided into two parts... The upper part with higher Energy is the $t_{2g}$ and the lower part with lower Energy is ...
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142 views

Diatomic halogens - bond strength

Why is the F-F bond relatively weak? And why does bond strength decrease from Cl-Cl to I-I? Does this have anything to do with "lone-pair" repulsions on the rather small F-F molecule? I haven't ...
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1answer
40 views

Structure of benzene

How does molecular orbital or valence bond theory explain the delocalised structure of benzene? I.e. when the carbon forms 3 bonds with other carbons/hydrogen, what happens to the remaining hybridised ...
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1answer
180 views

How do you determine how many electrons occupy the anti bonding orbitals?

For molecular orbital theory: How do you determine how many electrons occupy the anti bonding orbitals? Also, why does hydrogen gas have no anti bonding orbitals- if each atom's electrons form a ...
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1answer
102 views

Asymmetry in trigonal bipyramidal geometry

I teach an MCAT course in chemistry. I like to explain VSEPR by saying.. first, imagine arranging electron pairs around the central atom so they are maximally distant from each other, and uniformly ...
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171 views

Show the vibrational frequency of F2- is much lower than that of F2

Basically I need to draw the molecular orbital for $\ce{F2}$ and then answer a bunch of questions about it. I have drawn it correctly, as far as I know, but I don't know how to use it to show that the ...
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420 views

How does a Frost diagram reproduce the solutions to the wave equation?

I came across a Frost diagram for cyclic compounds in my book, and all my book had to offer was that it geometrically reproduces the solutions of the wave equation, and can therefore determine the ...
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1answer
38 views

Quick way to find magnetic nature of compounds or ions

According to the Molecular Orbital Theory, the method to check whether a given compound is paramagnetic or diamagnetic is to draw the molecular orbitals and then to see whether we have all the ...
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1answer
89 views

Unequal ionization energies of methane

Why does methane have two different ionization potentials? How does this work? I understand that MO theory predicts C-H bonds of differing strength, while hybridization predicts C-H bonds of varying ...
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1answer
180 views

What is the point of introducing virtual orbitals in Hartree-Fock calculations?

Let us for simplicity discuss RHF formalism. For $2n$-electron system we have $n$ Hartree-Fock equations written for $n$ spatial orbitals $\{ \phi_{k} \}_{k=1}^{n}$ $$ ...
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1answer
210 views

Which one, Mulliken charge distribution and NBO, is more reliable?

Sometimes the Mulliken and NBO turn out to be so different that I can't decide which one I can trust. I've heard that Mulliken is inaccurate, but is NBO always accurate? And should I use Gaussian or ...
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166 views

Nitric Oxide Dimerization

This is the molecular orbital diagram for nitric oxide: Now, we know that nitric oxide can dimerize. However, why does nitric oxide dimerize as to form an $\ce{N-N}$ bond? Why not an $\ce{O-O}$ ...
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243 views

Position of nodal planes in molecular orbitals

From the attached picture (MO diagram of cyclopentadienyl anion) I can figure out where the nodal planes are, but why are they exactly at these positions? Why is this nodal plane invalid?
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371 views

Energetic Placement of Atomic Orbitals in the HCl Molecular Orbital Diagram

How are the 3p orbitals of chlorine lower in energy than the 1s orbital of hydrogen?
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2answers
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Why are least electronegative elements usually in center of lewis structure

Many sources state that one of the primary rules for molecular structures is that the least electronegative element is in the center. However, none of them explain why this is the case. Is this ...
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105 views

Electronic model with highest prediction rate

Among many models, including the valence bond model (VB) or the molecular orbital (MO) model, which are the ones with best predictive power? (e.g. the MO is thought to predict spectroscopic ...
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337 views

Do filled Orbitals also hybridize?

Recently I was watching a video on Valence Bond Theory, on the MIT Open-Course youtube channel. The teacher there said that for hybridization to occur, electron promotion from fully filled orbitals to ...
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1answer
452 views

When is it true that more nodes equals higher energy?

Consider all the MOs of some isolated molecule. (It could be a single atom too; I'll use MO to refer to AOs as well.) Number them in increasing order of the number of nodes (node = surface where the ...
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1answer
146 views

Why Aren't Chlorides Of The Noble Gases As Prevalent As Their Fluorides?

I can't find the answer to this question on this SE website, and I apologize for the repetition if it has been answered before. It is my understanding that compound formation has only been observed ...
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158 views

Counting Nodal Planes in cyclopropane

The energy of molecule orbitals increases with more nodal planes. W1 (in the attached picture) has no nodal plane. I'd like to know how to draw the nodal planes in cyclopropane molecule orbitals but ...
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What is the origin of the differences between the MO schemes of O2 and N2?

Here are the MO schemes of $\ce{N2}$ (left) and $\ce{O2}$ (right). Why is the $\sigma$-MO formed by the $p$ AOs energetically above the $\pi$-MO for $\ce{N2}$ but not for $\ce{O2}$? Can it be ...
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Why is the bond angle H-P-H smaller than H-N-H?

$\ce{N}$ & $\ce{P}$ are along the same group. $\ce{NH3}$ and $\ce{PH3}$ have one lone pair and both the central atoms are $\ce{sp^3}$ hybridized. But inspite of that, the former's bond angle is ...
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80 views

Molecular orbitals and “generalized” aufbau principle for heteronuclear molecular configurations

Is there any general ordering or rule for heteronuclear molecules like $\ce{AX_2}$, $\ce{AX_{n}}$, and their molecular bonding/antibonding configurations ($\sigma/\pi$ orbitals) accordingly to some ...
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2answers
448 views

Difference between backbonding and hyperconjugation and conjugation [closed]

What is the difference between backbonding and hyperconjugation and conjugation? I mean the basic differences as all are concerned with donation of electrons. What is the most striking effect of each ...
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52 views

Argon chemistry, molecular geometry and hybridisation

Can Argon hybridize orbitals and/or form covalent-like/ionic-like compounds? Is there any study of that?I would be happy to read concrete references... What kind of molecular geometries for argon ...
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402 views

PI Bonding in Carbon Dioxide

I am fairly sure the first diagram I drew for carbon dioxide is wrong in terms of showing pi bonding. This is because we use a pi orbital twice, which isn't possible. The second diagram corrects this ...
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1answer
49 views

Fourth principle of Molecular Orbitals

The fourth principle of Molecular Orbitals state that: Molecular orbitals are best formed when composed of Atomic orbitals of like energies. I'm not sure about ...