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The quantum theory of atoms in molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
An atom is a region of space bounded by a surface not crossed by any gradient vectors of the density - a 'surface of zero-flux in grad ρ '. The resulting theory is called the quantum theory of atoms in molecules, QTAIM. Avogadro now includes support for the QTAIM analysis developed by Prof. Richard Bader and his group. This technique allows Avogadro to. In the QTAIM parlance, the nuclei act as the attractors of the gradient of ED distribution of molecules. The basin of attractor is a region of three- dimensional space, which extends throughout all the space.
In this paper, QTAIM and NCI analysis indicate many non-familiar intermolecular interactions in CYPABE and CYPPREG complexes. The quantum theory of an atom in a molecule, QTAIM, provides chemists with a choice of how to interpret, understand and predict the observations of.
As far as population analysis methods goes, the Quantum Theory of Atoms in Molecules (QTAIM) a.k.a Atoms in Molecules (AIM) has become a. Explore the latest articles, projects, and questions and answers in QTAIM, and find QTAIM experts. What is a Critical Points in QTAIM?
A critical point, CP, is a point at which. = 0. Four different types of CP could be found in a molecular space of a. AIMAll is an easy to use, accurate, reliable and efficient quantum chemistry software package for performing comprehensive, quantitative and visual QTAIM.