[HN Gopher] Quantum chemistry helps characterize coordination co...
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       Quantum chemistry helps characterize coordination complex of
       elusive Element 61
        
       Author : sharpshadow
       Score  : 30 points
       Date   : 2024-06-21 13:00 UTC (4 days ago)
        
 (HTM) web link (www.ornl.gov)
 (TXT) w3m dump (www.ornl.gov)
        
       | tedd4u wrote:
       | Better ORNL article (linked at the bottom of the OP):
       | https://www.nature.com/articles/s41586-024-07267-6
       | 
       | Actual paper in Nature:
       | https://www.nature.com/articles/s41586-024-07267-6
        
         | AnimalMuppet wrote:
         | Your links appear to be identical.
        
           | Sniffnoy wrote:
           | I think their first link was supposed to be this one:
           | https://www.ornl.gov/news/promethium-bound-rare-earth-
           | elemen...
        
       | 082349872349872 wrote:
       | I remember when computational chemists were struggling with H2
       | and dreaming of working on H2O. Yay Moore's Law!
        
         | the__alchemist wrote:
         | Interesting! H2 is relatively straight forward since you can
         | assume opposite spin, so can skip exchange and just run an
         | integral (read: 3D grid) over space and have the two electrons
         | repel each other (Via modifying the potential) using a
         | fractional charge at each point. You can model each electron as
         | a handful of STOs or GTOs. (And they are identical)
        
       | ffhhj wrote:
       | I'm still waiting for them to discover a special property of
       | prime numbered elements.
        
         | datavirtue wrote:
         | You should check out the fine structure constant.
        
       | ycombinatorics wrote:
       | Does anyone know what the quantum part was of the quantum
       | chemistry?
        
         | philipkglass wrote:
         | Quantum chemistry in this context refers to numerical
         | simulations of how atoms and their electrons behave. The paper
         | says that they used density functional theory as implemented in
         | VASP (Vienna Ab initio Simulation Package), a common way to
         | approximate electron-atom and electron-electron interactions:
         | 
         | https://en.wikipedia.org/wiki/Density_functional_theory
         | 
         | https://www.vasp.at/info/about/
         | 
         | Another common way to simulate behavior of materials dissolved
         | in water is "classical" molecular dynamics, using only
         | Newtonian physics and a set of lumped empirical
         | parameterizations to model molecules as a collection of "balls
         | and springs." This is much faster than ab initio molecular
         | dynamics but less usable for exotic materials like promethium
         | complexes, where it is doubtful that anyone has ever
         | generated/validated a good set of parameters.
        
         | mensetmanusman wrote:
         | Solving the Schrodinger equation for multiple electrons in a
         | molecule. This becomes very computationally intensive as you
         | add more electrons.
         | 
         | For example, there's not enough energy in the universe to
         | simulate a human with the full Schrodinger equation with our
         | existing technology for a meaningful amount of time.
        
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