New Approach to the Quantum‐Mechanical Analysis of the Electronic Structures of Molecules. The Method of Deformed Atoms in Molecules

1957 ◽  
Vol 26 (3) ◽  
pp. 435-450 ◽  
Author(s):  
Tadashi Arai
Keyword(s):  
Electronic Structures ◽  
Mechanical Analysis ◽  
Atoms In Molecules ◽  
Quantum Mechanical ◽  
New Approach

scholarly journals Generalization of intrinsic ductile-to-brittle criteria by Pugh and Pettifor for materials with a cubic crystal structure

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
O. N. Senkov ◽  
D. B. Miracle
Keyword(s):  
Crystal Structure ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Single Crystal ◽  
Elastic Constants ◽  
Mechanical Analysis ◽  
Quantum Mechanical ◽  
Modulus Ratio ◽  
Cubic Crystal ◽  
The Difference

AbstractTwo classical criteria, by Pugh and Pettifor, have been widely used by metallurgists to predict whether a material will be brittle or ductile. A phenomenological correlation by Pugh between metal brittleness and its shear modulus to bulk modulus ratio was established more than 60 years ago. Nearly four decades later Pettifor conducted a quantum mechanical analysis of bond hybridization in a series of intermetallics and derived a separate ductility criterion based on the difference between two single-crystal elastic constants, C12–C44. In this paper, we discover the link between these two criteria and show that they are identical for materials with cubic crystal structures.

scholarly journals New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

2021 ◽  
Vol 17 (9) ◽  
pp. 5556-5567
Author(s):  
Sergio Pérez-Tabero ◽  
Berta Fernández ◽  
Enrique M. Cabaleiro-Lago ◽  
Emilio Martínez-Núñez ◽  
Saulo A. Vázquez
Keyword(s):  
Noncovalent Interactions ◽  
Quantum Mechanical ◽  
New Approach ◽  
Mechanical Methods

scholarly journals Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 88 ◽  
Author(s):  
Jonathan Tanti ◽  
Meghan Lincoln ◽  
Andy Kerridge
Keyword(s):  
Quantum Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Covalent Bond ◽  
Vibrational Frequencies ◽  
Atoms In Molecules ◽  
High Symmetry ◽  
Strong Correlations ◽  
Bond Stability ◽  
Fluoride Ligands

The electronic structures of a series of uranium hexahalide and uranyl tetrahalide complexes were simulated at the density functional theoretical (DFT) level. The resulting electronic structures were analyzed using a novel application of the Quantum Theory of Atoms in Molecules (QTAIM) by exploiting the high symmetry of the complexes to determine 5f- and 6d-shell contributions to bonding via symmetry arguments. This analysis revealed fluoride ligation to result in strong bonds with a significant covalent character while ligation by chloride and bromide species resulted in more ionic interactions with little differentiation between the ligands. Fluoride ligands were also found to be most capable of perturbing an existing electronic structure. 5f contributions to overlap-driven covalency were found to be larger than 6d contributions for all interactions in all complexes studied while degeneracy-driven covalent contributions showed significantly greater variation. σ-contributions to degeneracy-driven covalency were found to be consistently larger than those of individual π-components while the total π-contribution was, in some cases, larger. Strong correlations were found between overlap-driven covalent bond contributions, U–O vibrational frequencies, and energetic stability, which indicates that overlap-driven covalency leads to bond stabilization in these complexes and that uranyl vibrational frequencies can be used to quantitatively probe equatorial bond covalency. For uranium hexahalides, degeneracy-driven covalency was found to anti-correlate with bond stability.

scholarly journals On individuality in quantum theory

2015 ◽  
Vol 13 (1) ◽  
pp. 29-38
Author(s):  
Jasmina Jeknic-Dugic
Keyword(s):  
Quantum Theory ◽  
Structural Realism ◽  
Mechanical Analysis ◽  
Quantum Systems ◽  
Quantum Mechanical ◽  
Ontic Structural Realism

A quantum mechanical analysis of the decomposability of quantum systems into subsystems provides support for the so-called "attenuated Eliminative Ontic Structural Realism" within Categorical Structuralism studies in physics. Quantum subsystems are recognized as non-individual, relationally defined objects that deflate or relax some standard objections against Eliminative Ontic Structural Realism. Our considerations assume the universally valid quantum theory without tackling interpretational issues.

New approach to the correlation spectrum near intermittency: A quantum mechanical analogy

1997 ◽  
Vol 89 (3-4) ◽  
pp. 605-632 ◽  
Author(s):  
Julius Bene ◽  
Zoltán Kaufmann ◽  
Hans Lustfeld
Keyword(s):  
Quantum Mechanical ◽  
New Approach ◽  
Mechanical Analogy ◽  
Correlation Spectrum
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