Questions tagged [spin]

Spin is a type of angular momentum which is intrinsic to atomic and sub-atomic particles. Electrons in orbitals can be either spin paired or spin unpaired which influences the magnetic properties of the species containing these orbitals.

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27
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2answers
1k views

What is antisymmetric exchange? What is J-strain? Where does it come from?

I'm reading a paper1 by Sanakis, et al. that characterises the magnetic coupling in the $\ce{Fe3S4}$ clusters present in bacterial ferredoxin II and beef heart aconitase as arising through something ...
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3answers
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What is the physical basis for Hund's first rule?

According to Hund's first rule, a set of degenerate orbitals are singly occupied first, before the second slot in any of the orbitals are populated. This is quite intuitive because electron-electron ...
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2answers
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How to convert from spin orbitals to spatial orbitals in the Hartree-Fock approximation?

I need to calculate some of the more complicated self-energy terms from chapter 7 of Szabo and Ostlund's "Modern Quantum Chemistry", and I'm having trouble converting summations from spin orbitals to ...
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1answer
660 views

Are there any examples of nuclear spin isomers having consequences for chemical reactivity?

Ortho- and parahydrogen are two forms of the $\ce{H2}$ molecule that are distinguished by their pairing or antipairing of nuclear spins, giving rise to metastable singlet (ortho-) and triplet (para-) ...
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Do Electrons Really 'Spin'?

With regard to the 'Electron Spin Number', lots of websites mention that electrons don't really spin and that the electron spin number has nothing to do with any physical spinning. However, my ...
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1answer
227 views

How to derive Pauli Exclusion Principle without assuming anti-symmetry?

So, it appears that the statement of the Pauli Exclusion Principle is equivalent to the statement that fermions are anti-symmetric. That is, if you assume that fermions are anti-symmetric, then you ...
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148 views

What happens when para-water ice is suddenly melted?

Background (hydrogen) In the case of recently liquified hydrogen (which is quite cold of course) it must be re-equilibrated before loading on to a rocket as fuel to avoid a sudden exothermic ...
10
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639 views

What does an electron's spin of 0.5 and minus 0.5 signify?

While teaching me magnetism, my teacher told me about the spin of an electron. He told me that the spin of .5 means that if we rotate the electron twice counter-clockwise on its axis, we would have ...
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587 views

Name for a spin state with a multiplicity of 13

If I want to name a spin state with 12 unpaired electrons, what is the correct name? Tredecim is the latin name for thirteen, but tredecimet sounds odd.
10
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1answer
168 views

Grasping the concept of Electronic Spin, Effective Spin and Fictitious Spin

Trying to learn alone some aspects of quantum mechanics is, sometimes, a struggle. Reading the excellent paper by Piwowarska [1] I was hoping to, finally, understand what is the origin of the so-...
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3answers
961 views

Atoms or molecules with spin 1 in the ground state?

Is there any atom or molecule that has spin 1 in its ground state? Do Hund's rules keep this from happening for an atom? The reason I'm curious is that it would be nice to have a spin-1 example for ...
9
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2answers
861 views

Can an organic molecule have a triplet ground state?

Can the ground state of an organic molecule be a triplet. This would imply something like a "HOMO" formed by 2 degenerate levels and less than 4 electrons to fill them. If yes, what are the conditions?...
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1answer
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Do electrons only fill 'spin up' first? Or could it start filling 'down spins' first? [duplicate]

Due to Hund's rule, electrons start filling up the orbitals without pairing up. When this is happening, do the electrons all fill up the 'up' spin? Could they fill in the 'down' spin? Why do they ...
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1answer
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Why do spin isomers of hydrogen (ortho and para hydrogen) change their nuclear spin with temperature variance?

My book says that ordinary dihydrogen contains 75% ortho and 25% para forms of hydrogen, while at significantly lower temperatures (like 20K) ortho and para hydrogens are 0.18% and 99.82% respectively....
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4answers
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Is the order of orientation of electron box diagrams meaningful or arbitrary?

Here is my interpretation when asked to: By drawing arrows in the appropriate boxes, complete the outer electron structures for Cu and Cu2+ I had no problem in drawing out the electron structure, ...
7
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1answer
16k views

Total magnetic moment of atom

Whenever I read about coordination compounds in my textbooks, I always find a discussion about spin-only magnetic moment which is given by $\sqrt{n(n+2)}\cdot\mu_\mathrm{B}$, where $n$ is the number ...
7
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1answer
151 views

“Hamiltonian operator has no effect on the spin function” what does it mean?

I have read the Levine Quantum Chemistry book and it says "Hamiltonian operator has no effect on the spin function" in chapter 10 (Electron Spin and the Spin-Statistics Theorem) and does the ...
7
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1answer
585 views

Only d orbital electrons for spin only magnetic moment

During my chemistry lessons and self studies, I have come upon many instances where I observed that during calculations of spin only magnetic moment of transition elements only the d orbital electrons ...
6
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1answer
348 views

Mechanism for interconversion of spin isomers of hydrogen

What is the mechanism by which the ortho- and para- spin isomers of hydrogen interconvert? If such a mechanism exists, does this mean that ortho-hydrogen increases in concentration on increasing ...
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701 views

“Alternative” derivation of the spin-only formula

The spin-only formula $$\mu_\mathrm{so} = \mu_\mathrm{B} \sqrt{n(n+2)} = \mu_\mathrm{B}\cdot 2\sqrt{S(S+1)}$$ is usually a good first approximation to calculate the magnetic moment of transition ...
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NMR - coupling of chemically equivalent protons

In Klein's Organic Chemistry 3rd Edition page 671, it states This observation, called the n + 1 rule, only applies when all of the neighboring protons are chemically equivalent to each other. ...
5
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1answer
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Carbon-13 NMR for chloroform

I am slightly confused by what the spectrum would show for carbon-13 NMR of $\ce{CHCl3}$. My initial guess would be that the peak would be split by coupling to both the proton and the 3 chlorines, as ...
5
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2answers
844 views

Electron has volume or not? [duplicate]

Sometimes we say that electron has volume, as in orbital we can define it's volume (at least for some fraction, as orbital itself has no limit, it is spread all over the space expect nodes). On other ...
5
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1answer
585 views

How to derive the nuclear spin of 23Na?

Is it possible to derive the nuclear spin I=3/2 for $\ce{^23Na}$ from a term scheme or from something else from spectroscopy? I thought the nucleus spin is empirical (and cannot be calculated from J ...
5
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1answer
131 views

How is a NMR spectrum obtained?

I am reading about NMR, and from what I'm understanding it should give information on the transition energies in the spectrum of the nuclear spin in a magnetic field. What I don't understand is how ...
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119 views

Mulliken Spin Density

I would like to know if a Mulliken population analysis to calculate spin densities is in general a valid choice. I see that it is made use of, for example here1. So up to-date researches apparently ...
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How long would it take for a tank of same-spin hydrogen atoms to become a tank of H₂?

In the question Is there an energy cost associated with flipping the spin of an electron?, it is shown that it is very unlikely for two hydrogen atoms to bond if their electrons have the same spin. ...
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What is the magnetic moment of potassium hexacyanochromate(II)?

I calculated the magnetic moment of $\ce{K4[Cr(CN)6]}$? in the following way: $\ce{Cr^{+2}}$ has $4$ d electrons. And since $\ce{CN-}$ is a strong field ligand, the electrons will pair up in the $\...
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Why is spin-contamination undesirable?

Why is spin-contamination, introduced by e.g. Unrestricted Hartree Fock, undesirable, and to which problems further on can it lead? The only problem I currently see myself is that spin-contamined ...
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What accounts for the high spin state of the complex Tris(acetylacetonato)iron(III)?

I understand that there's 5 d-electrons for $\ce{Fe^3+}$ ion, but why it doesn't fill up the lower energy orbitals first to form one unpaired electron, but rather, filling up all the orbitals to form ...
4
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1answer
208 views

Spin interaction term for a two-particle system of fermions with a potential that contains spin-spin interaction

Consider a two-particle system consisting of two identical fermions in a potential $$V(\vec{r})\vec{\sigma_{1}}\cdot\vec{\sigma_{2}}$$ where $V(\vec{r})$ is the spatial part of the potential and the ...
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2answers
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Why only one peak is observed in NMR spectrum of H2?

Assuming a downward magnetic field is applied and the nuclear spin of two equivalent protons in $\ce{H2}$ are all in ground state $\downarrow\downarrow$ initially. Would the required energy of one of ...
4
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1answer
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Difference between spin-orbit coupling and the Russell-Saunders Effect?

The Russell-Saunders effect is the same thing as 'spin-orbit interaction, correct? The reason I am asking is because I was reviewing the Wikipedia page on 'spin-orbit interaction' and it does not ...
4
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1answer
156 views

How to calculate S² value of a broken-symmetry wave function?

$S$ represents spin, signifies the number of unpaired electrons in the system. For example, if the number of unpaired electrons is $1$, then $S=1/2$. $S^2$ is calculated as $S(S+1)$. From what I have ...
4
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1answer
207 views

Determining spin of metal complex

Is there any way to determine the spin of $\ce{[Fe(OH)6]^{4-}}$ without looking at the spectrochemical series?
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How to calculate the spin of atomic nuclei?

I have recently been learning about nuclear magnetic resonance spectroscopy. It is mentioned that the spin of the $^{1}$H nucleus is $\frac{1}{2}\ $and the spin of the $^{2}$H nucleus is $1$. This ...
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789 views

Why does diamagnetic current induce a downfield while the paramagnetic current induces an upfield shift?

I know that aromatic rings exhibit diamagnetic ring currents which causes the protons outside the ring to go downfield in H-NMR. Antiaromatic compounds exhibit paramagnetic ring currents which have ...
3
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1answer
784 views

Spin spin coupling in a proton NMR of an ester?

I am learning about proton NMR and spin-spin coupling, and am confused about whether splitting occurs over an ester bond. Specifically, in the case of ethyl methanoate, HCOOCH2CH3, if I were to number ...
3
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1answer
577 views

Why is a spin change favourable in intersystem crossing?

All phosphorescent molecules go through the following transitions: $$\text{excited singlet state}$$ $$\Bigg\downarrow$$ $$\text{[intersystem crossing]}$$ $$\Bigg\downarrow$$ $$\text{ excited triplet ...
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2answers
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Methylene “anti” Jahn-Teller effect

Yesterday a Reddit user posted a page from Morrison's Organic Chemistry in which it is said that singlet methylene is less stable than triplet methylene. Another user asked basically the same I'm ...
3
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1answer
384 views

Nuclear spin isomerism in molecules other than H2

I was reading my teacher's material about ortho- and para- hydrogen, and I found stated that "every homonuclear molecule, with nuclides with spin other than zero ($\ce{H2}$, $\ce{D2}$, $\ce{T2}$, $...
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1answer
120 views

Derivation of the form of the time correlation function in NMR spectroscopy

For a given protein, I know that the NMR spectrometer magnet generates a field $B_0$ and that the interactions with the spins in the local environment generates a much smaller field $B_\mathrm{loc}$ (...
3
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1answer
268 views

Hund's rule & different H₂ molecules

Does Hund's rule allow both of the following scenarios? Filling each orbital with a single electron, so that a sub-shell, at first, only electrons with a negative spin Filling each orbital with a ...
3
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1answer
2k views

Rotational Constant for CO2 from an IR Vibrational-Rotational spectra

I have been trying to calculate the rotational constants ($B$) for $\ce{CO}$ and $\ce{CO2}$ from IR Vibrational-Rotational spectra. I know that for $\ce{CO}$ the peak spacing is approximately $2B$ (...
3
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1answer
25 views

What is diamagnetic in diamagnetic dilution?

I'm reading a paper where the authors study a peptide solution where each peptide may have two spin labels attached to them. They put the peptides on the surface and study them using a diamond sensor. ...
3
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1answer
206 views

Does the triplet sigma state of a diatomic molecule experience spin-orbit coupling?

I know that states with spin S=0 in a diatomic molecule have no spin orbit coupling, independent on the value of the projection of the total electronic angular momentum. I expect the same is true if ...
3
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0answers
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Ground state term symbol, why is $L = |M_L|$, if L must be a maximum?

I'm trying to understand how to predict ground state term symbol of atoms. After finding the biggest S, why the biggest L will be $L = |M_L|$, where $M_L = \sum m_l$? I know this rule works to ...
3
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3answers
436 views

Is [Co(NH₃)₄Cl₂]Cl paramagnetic or diamagnetic?

$\ce{NH3}$ is known to be a strong field ligand, while $\ce{Cl}$ is known to be a weak field ligand. Is $\ce{[Co(NH3)4Cl2]Cl}$ a high spin complex or a low spin complex? I assumed this to be a high ...
3
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1answer
124 views

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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2answers
682 views

NMR: How the relaxation times T1 and T2 depend on the correlation time / amount of molecular tumbling.

Why do nuclei that have a smaller / faster correlation time have a higher / slower T1 / T2? From my understanding: Fast Brownian motion creates a wide range of B.local (local magnetic field created ...