CO Adsorption on GaPd-Unravelling the Chemical Bonding in Real Space

ChemPhysChem ◽  
2017 ◽  
Vol 18 (4) ◽  
pp. 334-337 ◽  
Author(s):  
Sebastián Alarcón Villaseca ◽  
Alim Ormeci ◽  
Sergey V. Levchenko ◽  
Robert Schlögl ◽  
Yuri Grin ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
Co Adsorption ◽  
Real Space

DYNAMIC JAHN-TELLER COUPLING, ANHARMONIC OXYGEN VIBRATIONS AND HIGH-Tc SUPERCONDUCTIVITY IN OXIDES

1989 ◽  
Vol 03 (18) ◽  
pp. 1367-1374 ◽  
Author(s):  
K. H. JOHNSON ◽  
D. P. CLOUGHERTY ◽  
M. E. McHENRY
Keyword(s):  
Chemical Bonding ◽  
Fermi Energy ◽  
Real Space ◽  
Bcs Theory ◽  
Cooper Pairing ◽  
Phonon Coupling ◽  
High Tc ◽  
Isotope Shifts ◽  
Oxygen Oxygen ◽  
Jahn Teller

A universal dynamic Jahn-Teller (DJT) mechanism for superconductivity and its applications to CuO and BaBiO 3 high-T c oxides are reviewed. Dynamical interconversion between the shallow "double-well" potentials of degenerate delocalized oxygen-oxygen "pπ-bonds" at the Fermi energy (E F ) induces anharmonic oxygen vibrations, lattice-electron coupling, and Cooper pairing. This mechanism yields high T c 's and small-to-vanishing isotope shifts for cuprates, where O (pπ)- O (pπ) bond overlap at E F is promoted by Cu (dπ*)- O (pπ) hybridization. It yields lower T c 's and larger isotope shifts for BaBiO 3's, where O (pπ)- O (pπ) overlap is small. For vanishing bond overlap at E F , DJT coupling reduces to harmonic phonon coupling in BCS theory. Simple formulae for calculating T c and isotope shifts for any superconductor from the "real-space" chemical bonding at E F are presented, yielding (T c ) max ≈ 230 K .

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.

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

2013 ◽  
Vol 1003 ◽  
pp. 71-78 ◽  
Author(s):  
E. Francisco ◽  
A. Martín Pendás ◽  
M. García-Revilla ◽  
R. Álvarez Boto
Keyword(s):  
Chemical Bonding ◽  
Real Space ◽  
Density Matrices ◽  
Reduced Density Matrices ◽  
Reduced Density

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>

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

2017 ◽  
Vol 38 (13) ◽  
pp. 957-970 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
José Manuel Guevara-Vela ◽  
Ángel Martín Pendás ◽  
Jesús Hernández-Trujillo
Keyword(s):  
Energy Transfer ◽  
Excited States ◽  
Chemical Bonding ◽  
Real Space ◽  
Charge Redistribution
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