TE
科技回声
首页24小时热榜最新最佳问答展示工作
GitHubTwitter
首页

科技回声

基于 Next.js 构建的科技新闻平台,提供全球科技新闻和讨论内容。

GitHubTwitter

首页

首页最新最佳问答展示工作

资源链接

HackerNews API原版 HackerNewsNext.js

© 2025 科技回声. 版权所有。

3D Electron Orbitals of Hydrogen

112 点作者 c0nrad将近 5 年前

10 条评论

dnautics将近 5 年前
a bit of lay-hn-reader explanation from a chemistry&#x2F;math major-now-dev (my physics might be a bit wrong, apologies in advance).<p>These diagrams show the probability density of the electrons around a hydrogen nucleus, which is the simplest (and a pretty good in general) model for how electrons live around atom nuclei. The more dots, the denser the probability, aka: how likely or not one might find an electron in this particular position.<p>In the upper right corner, there&#x27;s the psi(n, l, m) selector which lets you pick the geometry.<p>n is the &quot;principal quantum number&quot; which corresponds to &quot;the gross energy level&#x2F;frequency&quot; of electron. The way to think about this (I think) is this: If you are plucking a string on a guitar, or play a wind instrument, the more nodes that it has, the higher the energy of the vibration. Similarly for electrons around atoms. As you pick diagrams with a higher n, you&#x27;ll see more nodes (internal regions with zero density) in the distribution. These are also higher energy states. Generally, if you look carefully you should be able to find (n - 1) surfaces, though for the (n, 0, 0) diagrams some of these node surfaces are tiny spheres close to the nucleus, so you might not see them.<p>l is the angular quantum number. This number determines how many of those nodal surfaces are &quot;not spherical&quot;. So in a (n, 1, X) diagram, you should eventually see a plane cutting through if you play around with the orientation; In an (n, 2, x) you should see two intersecting planes cutting through, or in some cases a cone (more on that later).<p>m is the magnetic quantum number, and presumes that the atom is sitting in a nonzero magnetic field, and selects for different energies that relative orientations in that magnetic field have. This splits the different possibilities based on direction relative to magnetic field, and not curve qualities (number of nodes; shape of nodes).<p>There&#x27;s another quantum number, which is the &quot;spin quantum number&quot; that has to do with the Pauli Exclusion principle, that two electrons can share an orbit simultaneously. This doesn&#x27;t really change the shape of the orbital, so I presume that&#x27;s why it&#x27;s not there.<p>(1, 0, 0) is possible, but probably not shown because it&#x27;s boring.<p>As for why you could have a &quot;plane&quot; or a &quot;cone&quot;; the display coordinate systems are somewhat arbitrary, and as with most quantum mechanics, &quot;reality&quot; is actually a weighted linear sum (superposition) of all of these possibilities; so a &quot;plane&quot; and a &quot;cone&quot; are roughly equivalently &quot;surfaces&quot;, but the cone is a linear combination of a bunch of planes rotated around a line but is selected because it&#x27;s a convenient and easy basis component with the other &quot;planes&quot; to generate coverage of the vector space of all possibilities. To really butcher the explanation: It turns out that you have to play that &quot;rotate trick&quot; because the space of &quot;all possible probability distributions&quot; has a fixed dimension, and you run out of ways to chop up three dimensional spaces with planes, so you have to mash them together to get correct coverage of the space of distributions.<p>How this corresponds to the periodic table. The S block (left side) elements are mostly filling their (row, 0, 0) orbitals, then P block (right side) elements are filling their (row - 1, 1, _) orbitals. The transition metals are filling their (row - 2, 2, _) orbitals, and the inner transition metals are filling their (row - 3, 3, _) orbitals . Although it seems elegant, reasoning for the &quot;row - X&quot; and not &quot;row&quot; is a bit complicated, empirical and not theoretical, and if you&#x27;d like to understand why, look up &quot;aufbau principle&quot;.
评论 #23696369 未加载
steerablesafe将近 5 年前
If this is supposed to be the probability density then it looks way off. I suspect that there is a mistake in calculating the absolute value of the wave function.<p>Edit: In this base the absolute value of the wave function is supposed to be rotational symmetric around the z axis.
评论 #23694526 未加载
评论 #23694536 未加载
评论 #23692888 未加载
puzzledobserver将近 5 年前
What assumptions does this visualization make? That it is a lone hydrogen atom suspended in a homogenous magnetic field?<p>Wouldn&#x27;t the probability of finding an electron be spherically symmetric, regardless of the orbital number, if no external fields were present?
ur-whale将近 5 年前
Very nice, but: what am I looking at? A probability density? And what do the control represent? Some sort of energy level? An isosurface of the modulus of the wave function? If so what does the number mean from an intuitive perspective?
评论 #23692498 未加载
评论 #23692638 未加载
评论 #23692780 未加载
phonon将近 5 年前
<a href="https:&#x2F;&#x2F;daugerresearch.com&#x2F;orbitals&#x2F;index.shtml" rel="nofollow">https:&#x2F;&#x2F;daugerresearch.com&#x2F;orbitals&#x2F;index.shtml</a> is a much nicer (and I believe more accurate) visualization.
mncharity将近 5 年前
Some similar work: <a href="https:&#x2F;&#x2F;www.willusher.io&#x2F;webgl-volume-raycaster&#x2F;#Hydrogen%20Atom" rel="nofollow">https:&#x2F;&#x2F;www.willusher.io&#x2F;webgl-volume-raycaster&#x2F;#Hydrogen%20...</a> , though caveat, that while labeled &quot;Hydrogen Atom&quot;, the density shown is of just one state of the electron; <a href="http:&#x2F;&#x2F;phelafel.technion.ac.il&#x2F;~orcohen&#x2F;DFTVisualize.html" rel="nofollow">http:&#x2F;&#x2F;phelafel.technion.ac.il&#x2F;~orcohen&#x2F;DFTVisualize.html</a> .<p>There are many more visualizations that show total electron density rather than individual states. Though arguably far far too few, given how pervasively unsuccessfully these topics are taught.<p>If you&#x27;d like to explore, GPAW <a href="https:&#x2F;&#x2F;wiki.fysik.dtu.dk&#x2F;gpaw&#x2F;" rel="nofollow">https:&#x2F;&#x2F;wiki.fysik.dtu.dk&#x2F;gpaw&#x2F;</a> can be useful. Here&#x27;s a random example of use: <a href="https:&#x2F;&#x2F;www.brown.edu&#x2F;Departments&#x2F;Engineering&#x2F;Labs&#x2F;Peterson&#x2F;tips&#x2F;ElectronDensity&#x2F;index.html" rel="nofollow">https:&#x2F;&#x2F;www.brown.edu&#x2F;Departments&#x2F;Engineering&#x2F;Labs&#x2F;Peterson&#x2F;...</a>
tehsauce将近 5 年前
A while ago I made an interactive rendering of hydrogen orbitals that is fully volumetric. Fun feature, the electron pdf is calculated without using any look-up tables so the algorithm can theoretically be scaled to any energy level you like.<p><a href="https:&#x2F;&#x2F;shaderpark.netlify.app&#x2F;sculpture&#x2F;-Lc8sSICWEgoYmFyBm46?hideeditor=true&amp;hidepedestal=true" rel="nofollow">https:&#x2F;&#x2F;shaderpark.netlify.app&#x2F;sculpture&#x2F;-Lc8sSICWEgoYmFyBm4...</a>
supernova87a将近 5 年前
It&#x27;s a great visualization --<p>I would suggest, though, that some contour lines (or translucent shells?) might help make the point more apparent to someone trying to learn about the shapes (which I suppose is the point).<p>After all, the point is to grasp something visual about it, and just vaguely discernible clouds of points don&#x27;t probably convey that sufficiently, although they are accurate of course.
评论 #23696632 未加载
gus_massa将近 5 年前
Why the options don&#x27;t include also the &quot;100&quot; function (aka 1s orbital)? I guess the error is in <a href="https:&#x2F;&#x2F;github.com&#x2F;c0nrad&#x2F;hydrogen&#x2F;blob&#x2F;209ffe5cf14879a4679bc5368ddb0edb7c685838&#x2F;hydrogen.cpp#L182" rel="nofollow">https:&#x2F;&#x2F;github.com&#x2F;c0nrad&#x2F;hydrogen&#x2F;blob&#x2F;209ffe5cf14879a4679b...</a>
vertbhrtn将近 5 年前
Is there a way to make these shapes evolve with time?
评论 #23697933 未加载
评论 #23693639 未加载