An electron number distribution view of chemical bonds in real space

2007 ◽  
Vol 9 (9) ◽  
pp. 1087-1092 ◽  
Author(s):  
A. Martín Pendás ◽  
E. Francisco ◽  
M. A. Blanco
Keyword(s):  
Real Space ◽  
Chemical Bonds ◽  
Electron Number ◽  
Number Distribution

Spin resolved electron number distribution functions: How spins couple in real space

2007 ◽  
Vol 127 (14) ◽  
pp. 144103 ◽  
Author(s):  
A. Martín Pendás ◽  
E. Francisco ◽  
M. A. Blanco
Keyword(s):  
Real Space ◽  
Distribution Functions ◽  
Electron Number ◽  
Number Distribution

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

2019 ◽  
Author(s):  
José Luis Casals-Sainz ◽  
Jesús Jara-Cortés ◽  
Jesús Hernández-Trujillo ◽  
José Manuel Guevara-Vela ◽  
Evelio Francisco ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Excited States ◽  
Chemical Bonding ◽  
Real Space ◽  
Distribution Functions ◽  
Electron Localization ◽  
Electron Number ◽  
Number Distribution

<p>In this contribution, we continue with our enterprise regarding the systematization of chemical bonding in excited states. We show how real space electron localization and delocalization measures, coupled to the statistical analysis of electron number distribution functions, may be used to discover <i>uncharted territories in chemical bonding </i>that are not easily accessible by other theoretical or computational means. The possibility of exotic bonding landscapes in excited states was already predicted years ago (<i>PCCP</i> 9, 1087, 2007). Here we demonstrate how easily these situations can be met.</p>

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

2019 ◽  
Author(s):  
José Luis Casals-Sainz ◽  
Jesús Jara-Cortés ◽  
Jesús Hernández-Trujillo ◽  
José Manuel Guevara-Vela ◽  
Evelio Francisco ◽  
...  
Keyword(s):  
Statistical Analysis ◽  
Excited States ◽  
Chemical Bonding ◽  
Real Space ◽  
Distribution Functions ◽  
Electron Localization ◽  
Electron Number ◽  
Number Distribution

<p>In this contribution, we continue with our enterprise regarding the systematization of chemical bonding in excited states. We show how real space electron localization and delocalization measures, coupled to the statistical analysis of electron number distribution functions, may be used to discover <i>uncharted territories in chemical bonding </i>that are not easily accessible by other theoretical or computational means. The possibility of exotic bonding landscapes in excited states was already predicted years ago (<i>PCCP</i> 9, 1087, 2007). Here we demonstrate how easily these situations can be met.</p>

scholarly journals Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

2021 ◽  
Author(s):  
Tian Lu ◽  
qinxue chen
Keyword(s):  
Weak Interaction ◽  
Chemical Bonding ◽  
Computational Cost ◽  
Interaction Strength ◽  
Real Space ◽  
Interaction Region ◽  
Chemical System ◽  
Chemical Bonds ◽  
Space Function ◽  
Interaction Regions

Graphically revealing interaction regions in a chemical system enables chemists to notice the areas at a glance where significant interactions have formed, it is very helpful in studying chemical bonds, intermolecular and intramolecular interactions. Reduced density gradient (RDG) has already been widely employed in literatures to visually exhibit weak interaction regions, in fact it also has the ability of revealing chemical bonding regions. Unfortunately, RDG cannot clearly show both types of the interactions at the same time. In this paper, we propose a new real space function named interaction region indicator (IRI), which is a slight modification on RDG. We found IRI can reveal chemical bonding and weak interaction regions equally well, this brings great convenience in the study of various chemical systems as well as chemical reactions. It is noteworthy that IRI has simpler definition, lower computational cost and better graphical effect than the density overlap regions indicator (DORI), which has similar purpose to IRI. In this article IRI is also compared with atom-in-molecules (AIM) topology analysis of electron density, we demonstrated that IRI has the ability to reveal additional interactions to provide chemists a more complete picture. In addition, we put forward a variant of IRI named IRI-pi, which is dedicated to reveal interactions of pi electrons. It is found that IRI-pi can not only distinguish type of pi interactions but can also exhibit pi-interaction strength. IRI and IRI-pi have been efficiently implemented in our freely available Multiwfn wavefunction analysis code, it is expected that they will become new useful members of computational chemists' toolbox in studying chemical problems.

scholarly journals Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition

Science ◽  
2018 ◽  
Vol 362 (6416) ◽  
pp. 821-825 ◽  
Author(s):  
C. W. Nicholson ◽  
A. Lücke ◽  
W. G. Schmidt ◽  
M. Puppin ◽  
L. Rettig ◽  
...  
Keyword(s):  
Reaction Pathway ◽  
Energy Landscape ◽  
Real Space ◽  
Nonequilibrium Dynamics ◽  
Test Case ◽  
Chemical Bonds ◽  
Ab Initio Simulations ◽  
Potential Energy Landscape ◽  
Microscopic Interactions ◽  
Space Description

Ultrafast nonequilibrium dynamics offer a route to study the microscopic interactions that govern macroscopic behavior. In particular, photoinduced phase transitions (PIPTs) in solids provide a test case for how forces, and the resulting atomic motion along a reaction coordinate, originate from a nonequilibrium population of excited electronic states. Using femtosecond photoemission, we obtain access to the transient electronic structure during an ultrafast PIPT in a model system: indium nanowires on a silicon(111) surface. We uncover a detailed reaction pathway, allowing a direct comparison with the dynamics predicted by ab initio simulations. This further reveals the crucial role played by localized photoholes in shaping the potential energy landscape and enables a combined momentum- and real-space description of PIPTs, including the ultrafast formation of chemical bonds.

Electron Number Distribution in Electron-Photon Showers

1958 ◽  
Vol 112 (6) ◽  
pp. 2096-2106 ◽  
Author(s):  
J. C. Butcher ◽  
H. Messel
Keyword(s):  
Electron Number ◽  
Number Distribution ◽  
Electron Photon
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