Abstract
The quantum theory of atoms in molecules (QTAIM) is examined under the umbrella of the theory of open quantum (sub)systems (OQSs), which is a fast-developing field thanks to its technological applications. From the chemical point of view, two of the most interesting aspects of OQSs are their fluctuating number of electrons and their possible entanglement with their surroundings. In this chapter, we examine the relation between OQSs and the QTAIM, focusing on the new insight this point of view provides on a few selected problems, like the definition and interpretation of local spins, the OQS meaning of electron distribution functions and the use of OQSs to define well-behaved natural and fragment orbitals.
Published Version
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