Interacting Quantum Atoms

Blanco MA, Pendas AM, Francisco E (2005) Interacting quantum atoms a correlated energy decomposition scheme based on the quantum theory of atoms in molecules. J Chem Theor Comput 1 1096-1109... 

Pendas AM, Francisco E, Blanco MA (2006) Binding enta-gies of first row diatomics in the light of the interacting quantum atoms approach. J Phys Chem A 110 12864-12869... 

Chdvez-Calvillo R, Garcia-Revilla M, Francisco E, Martin Pendas A, Rocha-Rinza T (2015) Dynamical correlation within the Interacting quantum atoms method through coupled cluster theory. Comput Theor Chem 1053 90-95... 

Keywords Halogen bonds Bader s atoms-in-molecules theory Energy decomposition Interacting quantum atoms scheme Electrostatic interactions Electronic quantum exchange... 

Finally, it should be stressed that this full energetic decomposition, coined interacting quantum atoms (IQA) by Pendas and coworkers (who have applied it to very different systems, proving its versatihty [81-87]), is in principle exact. However, as it is grounded on the partition of the first-order reduced density matrix (RDM) for the kinetic part and of the second-order RDM to decompose the total electron-electron repulsion energy, it should a priori be used only in conjunction with (post Hartree-Fock) wavefunction theory. We will mark this fact by exphcitly writing these energetic terms as functionals of the wavefunction E = E[ j/]). 

In this chapter, we provided evidence that Bader s atoms-in-molecules provides deep physical insight into the formation mechanism of halogen bonds. Within this framework, the interacting quantum atoms decomposition enables to cure the deficiencies of the local approach based on critical points, and to rigorously assess the importance of classical electrostatics and quantum effects in terms of energetic quantities. It was notably shown that even if classical electrostatics (that can be further decomposed into charge points and multipolar components) generally... 

Pendas AM, Blanco MA, Francisco E (2006) The nature of the hydrogen bond a synthesis from the interacting quantum atoms picture. J Chem Phys 125 184112... 

Tiana D, Francisco E, Blanco MA, Macchi P, Sironi A, Pendas AM (2010) Bonding in classical and non-classical transition metal carbonyls the interacting quantum atoms perspective. J Chem Theory Comput 6 1064-1074... 

Inspired by the 2001 paper [48], Blanco et al. proposed [28] a new algorithm in 2005, leading to a series of interesting but dense papers [52-54] under a name the authors coined Interacting Quantum Atoms (IQA). This systematic work ran in parallel with the topological energy partitioning work by the current author and co-workers, but the latter were more interested in the development of a quantum... 

A topological energy partitioning, independent of the atomic virial theorem (see Sect. 7), was proposed [48] in 2001. This iimovation led to the development of a segment of QCT called interacting quantum atoms (IQA) [28]. Since its implementation in the computer program AIMALL [71], IQA has become an increasingly popular tool in the armoury of interpretative quanmm chemical tools. 

Eskandaii K, Van Alsenoy C (2014) Hydrogen-hydrogen interaction in planar biphenyl a theoretical study based on the Interacting Quantum Atoms and Hirshfeld atomic energy partitioning methods. J Comput Chem 35 1883-1889... 

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