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12
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2answers
311 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
1answer
340 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 ...
3
votes
1answer
646 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 ...
2
votes
1answer
85 views

Why do electrons not fully fill up all the orbitals sequentially?

Why do electrons not fully fill up all the orbitals sequentially? By this I mean: why don't the electrons fully take up the previous orbit first and then move onto the next orbit? Take calcium for ...
0
votes
2answers
41 views

How long does it take for an electron to be described in a quantum state?

Suppose we have a proton ($\ce{H^+}$). Suppose an electron comes to orbit the proton and starts to fall inwards. Suppose we know the exact position of the electron when it starts to orbit the proton. ...
1
vote
0answers
56 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 ...
0
votes
1answer
37 views

Is tight-binding modified by double bonds?

According to the tight-binding method, we can calculate the energy spectrum of a molecule, considering the wave-function as a linear combination of atomic wave functions centered at the atoms. For ...
5
votes
5answers
798 views

Why is quantum physics needed to explain photosynthesis?

Why is quantum physics needed to explain photosynthesis? In what aspect does the corresponding classical theories for photosynthesis fail?
3
votes
1answer
106 views

Finding Electronic Energy Levels by Representation Theory

Let $$u=\left( \begin{array}{cccc} c_1&c_2&c_3&c_4 \end{array} \right)^T$$ for $$\psi = c_1\psi_1 + c_2\psi_2 + c_3\psi_3+ c_4\psi_4$$ We assume that $\left<\psi_i|\psi_j\right> = \...
4
votes
2answers
3k views

Software to simulate and visualize atoms?

Not sure if this is a physics or chemistry question. But if the motion of atoms and it's particles can be described by quantum mechanics, then is there a software that simulate full atoms and it's ...
1
vote
1answer
53 views

The Space Between Atoms And Sub-Atomic Particles And More [closed]

I was wondering what the space between atoms or electrons is called. Is it Vacuum ? And what is in there ? Is it really free or empty space ? And if so, how can nothing exist ? It is a bit of an odd ...
0
votes
1answer
45 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 ...
1
vote
0answers
44 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 ...
0
votes
0answers
19 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 ...
2
votes
1answer
61 views

Atoms attraction [closed]

Do atoms attract to atoms of same element? And would atoms attract to another atom for forming ionic or covalent bond? I basically want to know what would an atom be attracted to? (Except for ...
1
vote
2answers
43 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 ...
1
vote
0answers
20 views

What happens for cyclopentadien radical? [closed]

for cyclopentadien radical secular determinand find energy values? delocalization energy for cation radical and anion? what is solution? I cannot solve please help
5
votes
1answer
296 views

Are orbitals observable physical quantities in a many-electron setting?

Orbitals, both in their atomic and molecular incarnations, are immensely useful tools for analysing and understanding the electronic structure of atoms and molecules, and they provide the basis for a ...
2
votes
1answer
44 views

Problem using spin-restricted form of the second-quantized nonrelativistic Hamiltonian

I have a problem that confuses me a lot. The two-electron part of the electronic nonrelativistic Hamiltonian can be written \begin{equation} \frac{1}{2}\sum_{pqrs} (pq|rs) [a^\dagger_{p\alpha}a^\...
1
vote
0answers
48 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 ...
5
votes
2answers
536 views

Mutual or same set of eigenfunctions if two operators commute

If two operators commute, do they have "a mutual set of eigenfunctions", or "the same set of eigenfunctions"? My quantum chemistry book uses these as if they are interchangeable, but they do not seem ...
1
vote
1answer
34 views

Spin-$\frac{1}{2}$ particles in chemistry

Electrons and protons are spin-$\frac{1}{2}$ particles, so under a rotation by 360$^\circ$, their wavefunction changes by a sign. They are also commonly found alone in chemical reactions, especially ...
2
votes
0answers
13 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 ...
0
votes
3answers
465 views

Does a single photon's energy depend on frequency? (photoelectric effect)

Essentially this question boils down to "why does the energy of light depend on frequency?". The analogy my textbook (pg. 272 principles of chemistry A molecular Approach 3rd edition by Nivaldo J. ...
2
votes
2answers
51 views

When dihydrogen is formed, are photons being emitted?

When a hydrogen in an excited state transits back to the ground state, a photon (or series of photons) is emitted in accordance with the selection rules. When two free hydrogen atoms in the ground ...
0
votes
1answer
52 views

Expectation value of the hydrogen atom:$ sp^2$ hybridisation

For $n=2$, \begin{equation} \psi_0=R_{20}(r)/4\pi \quad \psi_1=R_{21}(r)\sqrt{3/4\pi} x/r \quad \psi_2=R_{21}(r)\sqrt{3/4\pi} y/r \quad \psi_3=R_{21}(r)\sqrt{3/4\pi} z/r \end{equation} When I compute ...
1
vote
3answers
253 views

How could an s and p subshell occur together in an atom?

s: Subshell of an atom has spherical shape. p: Subshell is a dumb-bell shaped with a node at center of the atom. If we put two shells together they would intersect in an atom. In such a model, ...
2
votes
2answers
208 views

Calculating the radius and potential energy of an atom?

Is there a general equation that gives the potential energy of any element at each energy level? I know that there is an equation for the potential energy of a hydrogen atom at each energy level but ...
0
votes
1answer
79 views
1
vote
1answer
46 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 ...
0
votes
0answers
26 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 - ...
1
vote
2answers
75 views

Trying to understand lowest configurations of carbon

My study group is debating about which are the three lowest configurations of carbon. I've been arguing that the electron has to jump to the 3s level for the configuration to be different. Others have ...
0
votes
1answer
483 views

Kinetic energy (KE) in atomic orbital

Within an atomic orbital, electrons must obviously have relative differences between points in space due to potential gradient. But there is kinetic energy as well. If we choose a particular point as ...
1
vote
1answer
159 views

When i tear a paper, can i accidentally create nuclear fission?

I know it's a stupid question... but when I tear a paper i may coincidentally split it and create nuclear fission. When i tried experimenting, by tearing the paper for HELLKNOWS how many times, I ...
2
votes
0answers
89 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 ...
14
votes
5answers
4k views

Does there exist a free good molecule / atom simulation software?

I'm looking for a software or software package (for example C/C++) that can simulate a lot (say thousands at least) of molecules in action (ie. in movement or attached to say static walls). I have ...
0
votes
1answer
68 views

One-electron reduced density matrix: Argument for positive semidefiniteness

I cannot follow an argument for positive-semidefiniteness of the one-electron density matrix given in "Molecular Electronic-Structure Theory" by Helgaker/Jorgensen/Olsen. First some definitions: $F(M)$...
14
votes
2answers
986 views

Is there experimental verification of the s, p, d, f orbital shapes?

Have there been any experiments performed (or proposed) to prove that the shapes of the s,p,d,f orbitals correspond to our spatial reality as opposed to just being a figment of the mathematics that ...
2
votes
1answer
365 views

What is the difference between real orbital & complex orbital?

While reading Atomic orbitals, I came before these two terms. The 'real orbital' is given here: Real orbitals An atom that is embedded in a crystalline solid feels multiple preferred axes, ...
0
votes
1answer
64 views

Software to calculate electron binding energy of molecules?

I need to calculate the binding energies for the various electrons in a few different molecules (to determine an appropriate wavelength to selectively ionize them). Are there any software packages to ...
0
votes
2answers
797 views

Correlation energy - is it the difference between the Hartree-Fock energy and exact energy, or Hartree-Fock PE and exact PE?

For some reason I can't find anything stating it either way explicitly. What I'm talking about is this. Is this difference referring to potential energies or just energies in general? I assume it's ...
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
2answers
122 views

Atomic orbitals

I just studied atomic orbitals in a theoretical QM class, and I'm left with several questions, that are probably more questions in quantum chemistry: Many orbitals seem to have a preferred axis - ...
2
votes
0answers
9 views

What would be the Slater's determinant of an excited state? [duplicate]

Setup Introducing this spinorbital notation: \begin{align} \Psi_1=\chi_{(r1)}\alpha_{(\omega1)} &= 1 \\ \Psi_1=\chi_{(r1)}\beta_{(\omega1)} &= \bar{1} \end{align} and the Slater's ...
3
votes
0answers
93 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 ...
1
vote
1answer
112 views

Does O$^{2-}$ really exist?

In chemistry it is common sense that we have O$^{2-}$. But from a physical point of view, does O$^{2-}$ really exist as a negative ion? I mean, as an isolated ion. It is not apparent that a neutral ...
2
votes
1answer
462 views

Why are do neutral atoms shrink as their valence shells approach 8 electrons?

Why do neutral, unbonded atoms shrink in size as they approach having 8 electrons in their valence shells? A good example is elements 3 through 10 in this table, that is, lithium (1 valence electron) ...
1
vote
2answers
144 views

How to use Hartree-Fock for helium?

I am thinking of using Hartree-Fock approximation to calculate the ground state energy of helium. The ground state wave function must have a symmetric orbital wave function. But in HF we need a Slater ...
2
votes
6answers
1k views

Rutherford's gold foil experiment: can alphas be deflected by electrons vs. nucleus?

In this experiment, is it possible that some of the alpha particles are deflected by the electrons? Gold, after all, usually also has ~79 of them in each atom. Since the alpha particles want ...
9
votes
2answers
2k views

Is Palladium an exception?

I have been taught in school that atoms cannot have more than 8 electrons in the outer shell. Palladium atom's electron configuration is 2,8,18,18. Why isn't it 2,8,18,17,1 like the case of Platinum 2,...