A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space

2009 ◽  
Vol 131 (12) ◽  
pp. 124125 ◽  
Author(s):  
E. Francisco ◽  
A. Martín Pendás ◽  
M. A. Blanco
Keyword(s):  
Real Space ◽  
Distribution Functions ◽  
Electron Number ◽  
Number Distribution ◽  
Fermi Hole

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>

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

Electron number distribution functions with iterative Hirshfeld atoms

2011 ◽  
Vol 975 (1-3) ◽  
pp. 2-8 ◽  
Author(s):  
E. Francisco ◽  
A. Martín Pendás ◽  
Aurora Costales ◽  
Marco García-Revilla
Keyword(s):  
Distribution Functions ◽  
Electron Number ◽  
Number Distribution

Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

2015 ◽  
Vol 17 (39) ◽  
pp. 26059-26071 ◽  
Author(s):  
David Ferro-Costas ◽  
Evelio Francisco ◽  
Ángel Martín Pendás ◽  
Ricardo A. Mosquera
Keyword(s):  
Electronic Excitation ◽  
Distribution Functions ◽  
Electron Number ◽  
Number Distribution ◽  
Chemical Language

Interpretations of the S0 → S1 transition in formaldehyde arising from the DAFH analysis.

Total scattering experiments on glass and crystalline materials at the ESRF on the ID11 Beamline

2014 ◽  
Vol 30 (S1) ◽  
pp. S2-S8 ◽  
Author(s):  
Andrea Bernasconi ◽  
Jonathan Wright ◽  
Nicholas Harker
Keyword(s):  
High Energy ◽  
Real Space ◽  
European Synchrotron Radiation Facility ◽  
Small Sample ◽  
Distribution Functions ◽  
Total Scattering ◽  
Crystalline Materials ◽  
Space Resolution ◽  
Atomic Pair ◽  
Counting Statistics

ID11 is a multi-purpose high-energy beamline at the European Synchrotron Radiation Facility (ESRF). Owing to the high-energy X-ray source (up to 140 keV) and flexible, high-precision sample mounting which allows small sample–detector distances to be achieved, experiments such as total scattering in transmission geometry are possible. This permits the exploration of a wide Q range and so provides high real-space resolution. A range of samples (glasses and crystalline powders) have been measured at 78 keV, first putting the detector as close as possible to the sample (~10 cm), and then moving it vertically and laterally with respect to the beam in order to have circular and quarter circle sections of diffraction rings, with consequent QMAX at the edge of the detector of about 16 and 28 Å−1, respectively. Data were integrated using FIT2D, and then normalized and corrected with PDFgetX3. Results have been compared to see the effects of Q-range and counting statistics on the atomic pair distribution functions of the different samples. A Q of at least 20 Å−1 was essential to have sufficient real-space resolution for both type of samples while statistics appeared more important for glass samples rather than for crystalline samples.

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