0
votes
1answer
68 views

Aufbau principle in modern quantum theory

What is the rigorous definition of the Aufbau principle and the mathematical model used for its description? From Wikipedia, we have that the principle postulates a hypothetical process in which an ...
0
votes
0answers
32 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? ...
1
vote
3answers
117 views

Electron in a covalent bond: what happens when it moves out?

Let's look at a covalent bond in, say, a water molecule: H : O : H H is bonded to O by a pair of electrons. But electrons are in constant motion. What happens when the electron leaves? Why does ...
2
votes
1answer
127 views

Why do electrons couple in atoms?

In describing electron states in hydrogen, we have a very "simple" picture, at least in intro-quantum. But this only has one electron! As we permit more electrons, we also have things like the ...
-1
votes
1answer
92 views

How are atomic bonds created?

From what I have learned in my chemistry course, Electrons with similar quantum numbers but with opposite spin are attracted to each other. What does this mean when there is a covalent bond being ...
4
votes
1answer
244 views

Can we model Chemical Reactions using Quantum Mechanics? If so, what is the most complex reaction we can model?

Not a physicist or Chemist, just interested in QM and it's applications. I've been reading lately about Quantum Chemistry and it occurred to me that since we can model electron orbitals in QM and ...
1
vote
0answers
88 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
1answer
96 views

Meaning of C in wavefunction equation (ΨMO = C1ϕA(1s) + C2ϕB(1s), where C1=±C2)

I've just cracked open a biophysics textbook and it's all fine up until the introduction of the letter C in a wavefunction equation, and declaring C1= ±C2 I've had lectures on eigenfunctions etc. ...
2
votes
1answer
77 views

Why does bringing N 1-orbital atoms together yield N levels?

A common example of this is that when bringing N hydrogen atoms together into a ring. Far apart, assume each electron exists in the 1s state. As we bring them together, instead of each electron ...
1
vote
1answer
64 views

The Molecular Hamiltonian and the avoidance of Overcounting

Whenever I see the total non-relativistic molecular Hamiltonian, $\hat{H}_{molecular} = \hat{T}_{e} + \hat{T}_{n} + \hat{V}_{ee} + \hat{V}_{nn} + \hat{V}_{en}$ I always notice that the sums ...
2
votes
1answer
209 views

Ground state energy of hydrogen molecule ion

In this paper, it is mentioned: Furthermore, since the energy of $H_2^+$in the ground state must be lower than that of an H atom in the ground state,the negative (attractive) forces in the ...
2
votes
2answers
628 views

Changes in Water Bonding Angle

I heard something recently in a casual discussion, but have yet to be able to confirm it: is there any evidence that the bonding angle for a water molecule, currently defined as 104.5, has been either ...
2
votes
1answer
451 views

Theoretical treatment of Hydrogen bond?

I would like to understand how the Hydrogen bond can be described through the Schroedinger equation. I don't need numerical methods that one uses them to simulate it, rather I need its treatment from ...
6
votes
4answers
4k views

Why do covalent bonds form?

why in a covalent bond are "the bonded electrons are in a lower energy state than if the individual atoms held them at the same proximity"? Also is it correct that " I think when you start pushing ...
2
votes
1answer
292 views

Minimizing the energy of a Slater determinant: why are the Lagrange multiplier elements of a Hermitian matrix?

If I want to minimize the energy of a Slater determinant subject to the constraint that the spin orbitals are orthonormal (as in the Hartree-Fock approximation), I can use Lagrange's method of ...
3
votes
1answer
126 views

Experiment to find structure of water

Who first determined the structure of water (two hydrogen atoms stuck to an oxygen atom at approx 105 degrees), and, more importantly, how was this done?
3
votes
3answers
486 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?
2
votes
1answer
4k views

Why is oxygen in a triplet state and what are the consequences?

From Wikipedia here and here: ''Almost all molecules encountered in daily life exist in a singlet state, but molecular oxygen is an exception.'' ''The unusual electron configuration prevents ...
9
votes
2answers
640 views

Why does iteratively solving the Hartree-Fock equations result in convergence?

[ Cross-posted to the Computational Science Stack Exchange: http://scicomp.stackexchange.com/questions/1297/why-does-iteratively-solving-the-hartree-fock-equations-result-in-convergence ] In the ...
3
votes
2answers
1k 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 ...