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An orbital is a mathematical function describing an exact or approximated one-electron wavefunction in either an atom ( for atomic orbitals) or in a molecule (molecular orbitals).
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Physical intuition behind negative values for wave function?
So a positive and a positive wave function create a bonding orbital where the probability of finding an electron is summed while a positive and a negative create an anti-bonding orbital with a lower e …
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Software to calculate electron binding energy of molecules?
I need to calculate the binding energies for the various electrons in a few different molecules (to determine an appropriate wavelength to selectively ionize them). Are there any software packages to …
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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 give …