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.

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>

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

Monte-Carlo Study of Energy Losses in Hot Stage of Electronic Excitation Relaxation in Scintillators

1994 ◽  
Vol 348 ◽  
Author(s):  
Roman A. Glukhov ◽  
Andrey N. Vasil'ev
Keyword(s):  
Monte Carlo ◽  
Electronic Excitation ◽  
Particle Distribution ◽  
Monte Carlo Study ◽  
Energy Relaxation ◽  
Luminescence Decay ◽  
Distribution Functions ◽  
Photon Absorption ◽  
Energy Losses ◽  
Main Attention

ABSTRACTThe results of computer simulation of the fast stages of energy relaxation in insulators after the VUV or XUV photon absorption are presented. The simulation involves two stages:the inelastic scattering of excitations with production of secondary excitations and thermalization through phonon emission. The main attention is focused on the spatial distribution functions of excitations, i.e. one-particle and two-particle distribution functions.The latter Function determines the energy transfer at final stages of energy relaxation and is important for different quenching processes and the acceleration of the luminescence decay. The Monte-Carlo simulation was carried out for BaF2 crystal for photon energies from 20 eV to 100 eV. The simulation shows that the two-particle distribution functions and thus the kinetics depend on the energy of excitation.

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

scholarly journals Mass-based finite volume scheme for aggregation, growth and nucleation population balance equation

2019 ◽  
Vol 475 (2231) ◽  
pp. 20190552 ◽  
Author(s):  
Mehakpreet Singh ◽  
Hamza Y. Ismail ◽  
Themis Matsoukas ◽  
Ahmad B. Albadarin ◽  
Gavin Walker
Keyword(s):  
Finite Volume ◽  
Balance Equation ◽  
Population Balance ◽  
Distribution Functions ◽  
Population Balance Equation ◽  
Finite Volume Scheme ◽  
Number Density ◽  
Finite Volume Schemes ◽  
One Dimensional ◽  
Number Distribution

In this paper, a new mass-based numerical method is developed using the notion of Forestier-Coste & Mancini (Forestier-Coste & Mancini 2012, SIAM J. Sci. Comput. 34 , B840–B860. ( doi:10.1137/110847998 )) for solving a one-dimensional aggregation population balance equation. The existing scheme requires a large number of grids to predict both moments and number density function accurately, making it computationally very expensive. Therefore, a mass-based finite volume is developed which leads to the accurate prediction of different integral properties of number distribution functions using fewer grids. The new mass-based and existing finite volume schemes are extended to solve simultaneous aggregation-growth and aggregation-nucleation problems. To check the accuracy and efficiency, the mass-based formulation is compared with the existing method for two kinds of benchmark kernels, namely analytically solvable and practical oriented kernels. The comparison reveals that the mass-based method computes both number distribution functions and moments more accurately and efficiently than the existing method.

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