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14
votes
2answers
999 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 ...
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 ...
13
votes
3answers
456 views

Chemical reaction as state transition?

When considering diffusion of chemicals, the reaction part is business of chemical kinetics, where the relevant characteristics of different substances come from collision theory together with some ...
13
votes
2answers
320 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 ...
10
votes
4answers
9k 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 ...
10
votes
3answers
4k views

What is the quantum mechanical explanation of the octet rule?

What is the quantum mechanical explanation of the octet rule? In other words, what makes the octet rule be true from a quantum mechanical view? How we explain what makes some atoms don't follow the ...
10
votes
2answers
1k 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 ...
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,...
9
votes
0answers
36 views

Are there exact analytical solutions to the electronic states of the hydrogen molecular ion $\mathrm H_2^+$?

The hydrogen molecular ion (a.k.a. dihydrogen cation) $\mathrm H_2^+$ is the simplest possible molecular system, and as such you'd hope to be able to make some leeway in solving it, but it turns out ...
6
votes
1answer
260 views

The Born-Oppenheimer approximation and muonic molecules

Does the Born-Oppenheimer approximation fail for muonic molecules (i.e. molecules where one or more electrons are replaced with muons)?
5
votes
5answers
805 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?
5
votes
1answer
316 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 ...
5
votes
2answers
572 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 ...
5
votes
1answer
1k 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 ...
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 ...
4
votes
1answer
659 views

Number of unique 2-electron integrals

Consider 2-electron integrals over real basis functions of the form $$(\mu\nu|\lambda\sigma) = \int d\vec{r}_{1}d\vec{r}_{2} \phi_{\mu}(\vec{r}_{1}) \phi_{\nu}(\vec{r}_{1}) r_{12}^{-1} \phi_{\lambda}(\...
4
votes
1answer
263 views

Physical Chemistry: What's the relationship between orbital overlap and barrier shape?

This is a question for the physical chemists out there. For a given chemical reaction there is a barrier to traverse in order to proceed from reactants to products. Reactants e.g. an organic base ...
3
votes
2answers
2k 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 ...
3
votes
3answers
3k views

1D Infinite Square Well: Box Suddenly Increases in Size. How treat this?

I am currently working my way through John S. Townsend book "A Fundamental Approach to Modern Physics" (ISBN: 978-1-891389-62-7). Exercise 3.12 (p.111) is about the 1D infinite square well. The box ...
3
votes
1answer
240 views

What determines the form of the intensity curves in Laser-Induced Fluorescence (LIF) measurements?

What determines the form of the intensity spectra of different particle species in Laser-Induced Fluorescence (LIF) measurements? See e.g. I figure that bigger particles have more ways to get ...
3
votes
1answer
8k 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 ...
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> = \...
3
votes
1answer
141 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
1answer
259 views

The Physics Behind Chemical Bonding

Ok so here's the problem: say I'm a sodium atom. It is 'charged' at +1e. A partner Chlorine atom is flying about, also 'charged' at -1e. According to chemistry (or rather the measurement of the ...
3
votes
1answer
220 views

Proving that the electronic Schrödinger equation has no closed analytic solutions for >1 electron

It is stated in many books that analytic closed solutions to the time-independent electronic Schrödinger equation, $$\hat{H}\Psi = E\Psi, $$ exist for the one-electron problem (e.g. hydrogen atom, ...
3
votes
1answer
478 views

Why do hydrogen atoms attract?

That is, why is the potential energy with the orbitals overlapping less than with the Hydrogen atoms 'independent'. Similarly, why is a noble gas configuration stabler than if an electron were to be ...
3
votes
0answers
95 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 ...
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 ...
3
votes
1answer
648 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
4answers
488 views

Two soft questions about spin and the particle nature of electrons

How can we define spin as the spin of an electron around it's own axis if an electron is described by a probability cloud of finding an electron in a point in space? How does that probability cloud ...
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 ...
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 ...
2
votes
2answers
216 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 ...
2
votes
1answer
467 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) ...
2
votes
1answer
243 views

THT (Tetrahydrothiophene) absorption spectrum

I am looking for the absorption spectrum of THT. What is the best way to find these types of exotic material's spectral characteristics?
2
votes
1answer
388 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, ...
2
votes
1answer
97 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 ...
2
votes
1answer
62 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 ...
2
votes
1answer
419 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
1answer
525 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 ...
2
votes
1answer
212 views

Is it possible to mechanically isomerize an sp3 hybridized carbon center?

Imagine I have an sp3 hybridized carbon attached to four separate polyethylene chains. By pulling on the polyethylene chains in some manner, is it possible for me to mechanically isomerize the chiral ...
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^\...
2
votes
2answers
115 views

Wavefunction of isomers

In quantum chemistry, the wavefunction for a molecule can be viewed as the output of a function $\xi(m, n_1,..., n_k)$ with $m, n_i \in \mathbb{Z}^+$ that returns a $|\psi\rangle$ that satisfies a $H|...
2
votes
1answer
93 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 ...
2
votes
1answer
901 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 ...
2
votes
2answers
151 views

Driving a solution of optical isomer molecules with the resonant frequency

What happens when we drive a solution of optical isomer molecules (enantiomers) with a microwave radiation in resonance with the tunneling frequency of the molecules (the frequency of the transition ...
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 ...
2
votes
0answers
92 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
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 ...
2
votes
0answers
39 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 ...