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11
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2answers
261 views

Why does the conjugated $\pi$ bond not violate the Pauli Exclusion Principle?

Let's look at the molecule 1,3 butadiene: $CH_2=CH-CH=CH_2$ and number the carbon atoms 1 to 4 from left to right. The bonds between 1 and 2 and between 3 and 4 are double bonds: each ...
1
vote
2answers
34 views

What happens to covalent bonds after the nuclear transmutation of an atom in a molecule?

What happens when we have a decaying atom in a molecule, which has covalent bonds with other atoms? I assume some of the bonds will cease to exists, but I did not manage to find any rule about which ...
3
votes
1answer
635 views

Density of classical states in quantum theory

Let's first treat electrons as classical objects. I can evaluate the classical energy of each state in a configurational space (3N real numbers and, say, spins) using just Coulomb's law. Then I ...
1
vote
1answer
44 views

Are differences between elements besides the number of valence electrons negligible in forming matter and giving certain properties?

We were talking about life complexity, I don't know almost anything about physics, he told me that differences between elements beside the number of valence electrons are negligible and elements with ...
1
vote
1answer
331 views

Why is the orbital angular momentum of a pi electron along the axis of two atoms' molecule one?

I'm reading quantum chemistry. The book says that the orbital angular momentum of a $\pi$ electron along the symmetry axis of a molecule made up of two atoms is $\pm 1$. I think this is a primary ...
0
votes
1answer
35 views

calculating with quantum numbers and shape of nodal shells

I'm attending in a chemistry course now, and in the beginning we scratch the surface of the quantum physics, which have led me to some problems. Mostly I understand all what we get until now, but ...
0
votes
1answer
43 views

Applying the time evolution operator as a form of molecular dynamics

I had a kind of weird idea. In molecular dynamics, long timescale simulations (like protein folding) are a really hard problem because you can't "skip steps" of the simulation without huge ...
3
votes
0answers
96 views

Quantum Mechanical Thinking

I've just been wondering about how atoms and molecules can be quantum mechanically thought about, and I have a question. It is often said that intermolecular bonding is purely "electrostatic". I hope ...
2
votes
0answers
12 views

How does one calculate chemical shift in a gauge independent manner?

The literature on ab initio calculations of chemical shift in NMR experiments usually provide Lamb's and Ramsey's formulae as the solution. Yet the expressions explicitly depend on vector potential ...
2
votes
0answers
85 views

Why is the activation energy of combustion so large compared with regular bonding?

I wanted to know why combustion requires an activation energy and I found this article (see this too). It says that molecular oxygen ground state is a triplet state (according to Hund's rules), and ...
2
votes
0answers
81 views

Geometric measure of entanglement for fermions or bosons?

For a system consisting of multiple components, say, a spin chain consisting of $N\geq 3 $ spins, people sometimes use the so-called geometric measure of entanglement. It is related to the inner ...
2
votes
0answers
38 views

Coefficients and Parameters for contracted Gaussian basis sets

This is a repost from Chemistry.stackexchange in the hopes that someone here will be able to help me. Any help at all would be greatly appreciated. As far as I understand, an STO-NG contracted ...
1
vote
0answers
39 views

reconstruct the wave-function from one body reduced density matrix?

Given a many body wave-function for a Fermion system, we can calculate the one-body reduced density matrix straightforwardly. Now suppose we know the one-body reduced density matrix, is there a way to ...
1
vote
0answers
40 views

Change in energy eigenvalue of Schrödigner-Pauli equation

If I apply a uniform magnetic field to a paramagnetic material, I will re-orient the quantum spins of the electrons on the atoms to create a net magnetic dipole moment. When the re-orientation occurs ...
1
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0answers
46 views

Effect of doping in Superconductor

Doping an element (for example element substitution) could be lower down the critical temperature of superconductor, but i don't know the mechanism behind this, is it because more bosons need to ...
1
vote
0answers
53 views

Why don't wavefunctions for electrons in neighbouring molecules overlap?

I've come across this picture of two linked molecules. The intramolecular distances look similar to the intermolecular distances and it seems like that will be the case however you draw it because of ...
1
vote
0answers
36 views

Most atoms have a nonzero magnetic moment, right?

This is my feeling. But more is different. If atoms form a solid, it is hard to say whether the solid will be ferromagnetic or not.
1
vote
0answers
442 views

Derivation of the Hartree-Fock equations. Functional varitation

I asked this question at chemistry.stackexchange.com, but the attendance of that source is a little bit lower than here. I would like to ask a question about mathematical derivation of the HF ...
1
vote
0answers
54 views

catalysts as traces in a monoidal category

I was fooling around with string diagrams in a monoidal category and I was thinking about them in terms of chemical reactions. I wondered about bending a wire around and attaching it to the input of ...
0
votes
0answers
17 views

Where can I find information on gas discharge tube mixes beyond the noble gases?

I have seen plenty of information on the noble gases, and oxygen and nitrogen. I haven't found much on other gases, or mixtures of gases. I don't really know where to look beyond google. I am in ...
0
votes
0answers
24 views

Software for BEC dynamics in optical lattice

I am looking for a quantum chemistry software that deals with Bose-Einstein condensate in optical lattices (1D, 2D, 3D). I am interested in full many-body Schrodinger equation (two-body interactions - ...
0
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0answers
43 views

Flammability and statistical mechanics

I am wondering to what extent the flammability can be predicted from the statistical properties of an ensemble. Given the partition function of an ensemble, can we in principle predict this property? ...
0
votes
0answers
83 views

Quantum chemistry: Localized Molecular Orbitals

Very basic question.... I know that GAMESS can be used to compute localized molecular orbitals, using for example Boys equation; how does one use the program to get the resulting coefficients used to ...