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Questions tagged [qtaim]

The quantum theory of atoms in molecules (QTAIM) is a concept of theoretical and computational chemistry. It is based on the observable electron density and was introduced by the late Richard Bader.

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Prediction of surface atoms in molecule from its graph

If we are given a molecular graph i.e. al the atoms involved and their connectivity, how can we make reasonable prediction if the atom would lie in the surface or in the inner part. On way might be ...
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Electron density definition of single, double, triple bonds?

I was reading this question and the answer by user EricBrown to it, and this got me thinking about covalent chemical bonds. The way I was always taught is that a single bond contains 2 paired ...
3
votes
2answers
1k views

Approximation of electron density of a small molecule

Starting point for Quantum Theory of Atoms in Molecules (AIM) is the electron density $\rho(r)$. It could be determined experimentally (X-ray diffractions). I want to know how can we estimate them ab ...