It is shown that localized molecular orbitals may be used for partitioning a molecular space into approximate Daudel's loges (1983), called pseudologes. The frontiers of these pseudologes are chosen as the surfaces of intersection of the LMOs. This procedure allows us to determine the physical meaning of the LMO's centroids of charge, namely the centres of charge of approximate loges. So, one can justify their utilization for describing the electronic structure of chemical species and the electronic mechanism of chemical reactions. Thus, the LMO approach appears to be the generalization and the achievement of the Lewis (1916) and Linnett's (1966) electronic theories of valence.Anglai
Observations of the physical behaviour (motions) of the valence (frontier) electrons in the iconic b...
The chapter presents an overview of selected topological analysis of electron localization function ...
We introduce the localized pair model of electronic structure analysis and propose the two-electron ...
It is shown that the electronic structure of any chemical species can be described by means of the c...
Since the days of G.N. Lewis [1] chemists have been enamored with the concept of a localized electro...
In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular ...
An attempt is made to describe the electronic structure of molecules and supermolecules in terms of ...
We explore explicit electron pair behaviour within the chemical bond (and lone pairs) by calculating...
Valence bond wavefunctions are naturally geared to the chemist's idea of chemical bonding. In a stru...
The hypertorus electron model is applied to the chemical bond. As a consequence, the bond topology c...
Author Institution: Department of Chemistry, Massachusetts Institute of Technology Cambridge; Depart...
Tesis con mención internacionalThe chemical bond might be considered as the central pillar of chemis...
The Pipek–Mezey scheme for generating chemically intuitive, localized molecular orbitals is generali...
Topological analysis of electron localisation function (ELF) has been used to study the nature of th...
The so-called “Lewis pair” is a ubiquitous phenomenon in chemistry and is often used as an intuitive...
Observations of the physical behaviour (motions) of the valence (frontier) electrons in the iconic b...
The chapter presents an overview of selected topological analysis of electron localization function ...
We introduce the localized pair model of electronic structure analysis and propose the two-electron ...
It is shown that the electronic structure of any chemical species can be described by means of the c...
Since the days of G.N. Lewis [1] chemists have been enamored with the concept of a localized electro...
In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular ...
An attempt is made to describe the electronic structure of molecules and supermolecules in terms of ...
We explore explicit electron pair behaviour within the chemical bond (and lone pairs) by calculating...
Valence bond wavefunctions are naturally geared to the chemist's idea of chemical bonding. In a stru...
The hypertorus electron model is applied to the chemical bond. As a consequence, the bond topology c...
Author Institution: Department of Chemistry, Massachusetts Institute of Technology Cambridge; Depart...
Tesis con mención internacionalThe chemical bond might be considered as the central pillar of chemis...
The Pipek–Mezey scheme for generating chemically intuitive, localized molecular orbitals is generali...
Topological analysis of electron localisation function (ELF) has been used to study the nature of th...
The so-called “Lewis pair” is a ubiquitous phenomenon in chemistry and is often used as an intuitive...
Observations of the physical behaviour (motions) of the valence (frontier) electrons in the iconic b...
The chapter presents an overview of selected topological analysis of electron localization function ...
We introduce the localized pair model of electronic structure analysis and propose the two-electron ...