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Atoms-in-molecules partitioning of a molecular density

✍ Scribed by Andrés Cedillo; Pratim K. Chattaraj; Robert G. Parr

Book ID
101257400
Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
335 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

An atoms-in-a-molecule partitioning procedure, based on the minimization of the molecular grand potential, is presented. The fragments in the molecule are obtained from a set of integral operators that project the total density into its components, with the sum of the fragment densities equal to the molecular density. The hard and soft acids and bases (HSAB) principle is analyzed generalizing a previous proof to the case where the external potentials change.

📜 SIMILAR VOLUMES

Fast density matrix-based partitioning o
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density
✍ Diederik Vanfleteren; Dieter Ghillemijn; Dimitri Van Neck; Patrick Bultinck; Mic 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 162 KB

## Abstract For the Hirshfeld‐I atom in the molecule (AIM) model, associated single‐atom energies and interaction energies at the Hartree–Fock level are efficiently determined in one‐electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partiti