Abstract
An implementation of the Interacting Quantum Atoms method for crystals is presented. It provides a real space energy decomposition of the energy of crystals in which all energy components are physically meaningful. The new package ChemInt enables one to compute intra-atomic and inter-atomic energies, as well as electron population measures used for quantitative description of chemical bonds in crystals. The implementation is tested and applied to characteristic molecular and crystalline systems with different types of bonding.
Highlights
Nowadays, many interesting materials, e.g., intermetallic compounds, belong to the families of chemical systems, where the usual valence approaches based on pure ionicity, covalency with 2-center 2-electron bonds, or “metallic bonding” are no longer valid
The new software package ChemInt was developed to decompose the energy of crystalline solids according to the Interacting Quantum Atoms approach
The Quantum Theory of Atoms in Molecules (QTAIM) basins are chosen as domains for the energy decomposition
Summary
Many interesting materials, e.g., intermetallic compounds, belong to the families of chemical systems, where the usual valence approaches based on pure ionicity, covalency with 2-center 2-electron bonds, or “metallic bonding” are no longer valid. The interplay of all these features challenges our understanding with the emergence of new bonding scenarios beyond the well-accepted concepts.[1−6] Since chemical bonding analysis represents a way to understand inter-atomic interactions, it is a way to understand material properties and their relations to specific electron counts or partial structures. For this sake, chemical bonding parameters like atomic charges and bond orders must be consistently related to their energetic counterparts. Unique features of IQA are that it is orbital invariant, methodologically independent of the type of basis set, applicable to correlated wave functions, and does not depend on an external reference state
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