The way molecular orbitals are drawn represent the "encapsulated" space in which the wave function has a significant amplitude. How do I obtain from this the electron density? Is there a fundamental difference been them? And why "everyone" talks about orbitals if the electron density is what actually we're interested in?
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The electron density is proportional to the square of the wavefunction. More precisely it's:
$$ D \propto \Psi\Psi^* $$
where $\Psi^*$ is the complex conjugate of the wavefunction. The wavefunction can be complex, but the product $\Psi\Psi^*$ is always real, which is just as well since the electrons are real too.
So a diagram of the electron density looks very like a diagram of the wavefunction, which is why people tend not to make the distinction clear.
answered Feb 20, 2015 at 11:35