Atomic Orbitals on a Computer .
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Transcript of Atomic Orbitals on a Computer .
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Atomic Orbitals on a Computer
http://www.askamathematician.com
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• The hydrogen atom is three systems in one:
The H-Atom Model
• Setting up the Schrodinger equation we get new equations to solve for each “motion”
q
f
r
nucleusdistance from the origin
azimuthal angle
equatorial angle
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• The Schrodinger equation:
Hydrogen Atom
Solution:
We want to visualize this
Radial Wave function Angular Wave function
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• For the Radial part of the Schrodinger equation:
Numerov Procedure
• Just this again:• We can use the Numerov program to solve it!
• Radial wave function depends on n and l quantum numbers
• This can be reformed to look like:
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• The radial wave functions tell you what is happening inside the orbital:
Numerov Procedure
• # radial nodes = n – l – 1
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numerov_control.R
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• For the angular parts of the Schrodinger equation:
Doh!
• We get an equation that we can’t solve with Numerov…
• So, we will just “look-up” the solutions:
Legendre Polynomials
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• is a probability density.• To “look” at a probability density, we can sample from it:
• Let’s sample from the “bell curve”:
Well, … lets try something else
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• So, let’s try to “look” at the orbitals as a probability density.• Let’s sample from it:
Well, … lets try something else
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• Lets do a 3D sample from an orbital probability density:
Well, … lets try something else
1s0
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• Lets do a 3D sample form an orbital probability density:
Well, … lets try something else
1s0
![Page 12: Atomic Orbitals on a Computer .](https://reader036.fdocuments.us/reader036/viewer/2022081515/5697c0021a28abf838cc2edd/html5/thumbnails/12.jpg)
• Lets do a 3D sample form an orbital probability density:
Well, … lets try something else
What orbital is this?
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density_control.R