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9
votes
4answers
2k views

Does it 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 ...
7
votes
3answers
773 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 ...
3
votes
1answer
149 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 ...
4
votes
1answer
369 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} ...
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 ...
7
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 ...
6
votes
1answer
790 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
votes
1answer
307 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) ...
0
votes
1answer
128 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 ...