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A decomposition of the number of effectively unpaired electrons and its physical meaning
(Elsevier Science, 2009-06)
We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents ...
Application of the electron localization function of radical systems
(2003)
An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...
Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
(American Chemical Society, 2011-07)
This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the ...
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
(American Institute of Physics, 2014-05)
Two-electron three-center bonding interactions in organic ions like methonium (CH
+
5
), ethonium (C2H
+
7
), and protonated alkanes n−C4H
+
11
isomers (butonium cations) are described and characterized within ...
Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
(American Chemical Society, 2009-12)
Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is ...
Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
(American Chemical Society, 2007-12)
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively ...
Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
(Elsevier, 2012-12-08)
We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired ...
On the definition of the effectively unpaired electron density matrix: A similarity measure approach
(Elsevier Science, 2006-12)
The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility ...
Topological population analysis and pairing/unpairing electron distribution evolution: Atomic B3+ cluster bending mode, a case study
(Elsevier Science Inc., 2020-11)
Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3+. The bending movement is described in detail through ...
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
(Springer, 2011-02)
This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the ...