Abstract
The aim of this review is threefold. On the one hand, we intend it to serve as a gentle introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it. Second, we expect it to act as an up-to-date reference of recent developments related to IQA. Finally, we want it to highlight a non-exhaustive, yet representative set of showcase examples about how to use IQA to shed light in different chemical problems. To accomplish this, we start by providing a brief context to justify the development of IQA as a real space alternative to other existent energy partition schemes of the non-relativistic energy of molecules. We then introduce a self-contained algebraic derivation of the methodological IQA ecosystem as well as an overview of how these formulations vary with the level of theory employed to obtain the molecular wavefunction upon which the IQA procedure relies. Finally, we review the several applications of IQA as examined by different research groups worldwide to investigate a wide variety of chemical problems.
Highlights
The aim of this review is threefold
According to Stones and Hayes [1], an energy decomposition analyses (EDAs) should provide a meaningful partition of the energy into physical terms, lead to total energies in agreement with those obtained in global calculations, and be applicable to wide range of computational or physical
This should be clear to every chemist: the language spoken when talking about chemical bonds, full of orbital-related words like covalency, ionicity, π-backdonation, hyperconjugation, and so forth, is rather different from that we talk when describing intermolecular interactions, stuffed with terms like dispersion, induction, exchange-repulsion among others
Summary
If any intrinsic value is to be given to theoretical chemistry beyond that of prediction and of its ability to become an in silico alternative to experimental labour, this is its being invaluable for understanding. One of the most difficult to satisfy requirements is the validity of a given EDA at both the short and long range distance regimes This should be clear to every chemist: the language spoken when talking about chemical bonds, full of orbital-related words like covalency, ionicity, π-backdonation, hyperconjugation, and so forth, is rather different from that we talk when describing intermolecular interactions, stuffed with terms like dispersion, induction, exchange-repulsion among others. When applied to the short range regime to understand intramolecular chemical bonding, for instance, EDA may be obtained for a whole set of ways to partitioned the AB system into fragments This has been used profitably by some groups to define the most chemically appealing bonding model for a given interaction, for instance, but is obviously not satisfying from the conceptual point of view. Out of the possibilities that have been devised, we will basically use the partition provided by the Quantum Theory of Atoms in Molecules (QTAIM) of Bader and coworkers [11]
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