The quantum theory of atoms in molecules, developed by Richard F. W. Bader and colleagues, seeks to define bonding using a topological analysis of the electron density distribution. The “bond paths” identified by the analysis are posited as indicators of a special pair-wise physical relationship between atoms.

_{Jan 1, 2022}

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It will be shown that the familiar components of the terms of a molecule; the energy of electronic motion, of the nuclear vibration and of the rotation, ...

The principal aim of much of contemporary quantum chemical calculation is to calculate a potential energy surface from solutions of the Schrödinger equation.

According to QTAIM, molecular structure is revealed by the stationary points of the electron density together with the gradient paths of the electron density ...

It is shown that the well-known contributions to the molecular terms corresponding to the energies of the motion of the electrons, the nuclear vibrations and ...

Mar 9, 2024 · The Born-Oppenheimer approximation offers a way to simplify the complex problem of describing molecules at the atomic level.

QTAIM provides an entirely new way of asking and answering questions concerning structure and its relation to measured properties that previously were matters ...

In 1912, Bjerrum published the first quantum theory of molecules, to treat the vibrational and rotational energies of diatomic molecules. That.

From the viewpoint of quantum theory a molecule is a quantum mechanical system composed of atomic nuclei and electrons.

Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms.

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