Scaling properties of information-theoretic quantities in density functional reactivity theory

2015 ◽  
Vol 17 (7) ◽  
pp. 4977-4988 ◽  
Author(s):  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
Pratim K. Chattaraj ◽  
Shubin Liu
Keyword(s):  
Density Functional ◽  
Atoms In Molecules ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Linear Correlations

A number of strong linear correlations between information-theoretic quantities and electron populations for atoms, molecules, and atoms-in-molecules have been disclosed.

Comment on “Scaling properties of information-theoretic quantities in density functional reactivity theory” by C. Rong, T. Lu, P. W. Ayers, P. K. Chattaraj and S. Liu, Phys. Chem. Chem. Phys., 2015, 17, 4977–4988

2015 ◽  
Vol 17 (47) ◽  
pp. 32053-32056 ◽  
Author(s):  
Hugo J. Bohórquez
Keyword(s):  
Quantum Information ◽  
Electron Density ◽  
Linear Dependence ◽  
Density Functional ◽  
Theoretical Study ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

The linear dependence between the density per particle σ and the electron density ρ facilitates the theoretical study of the N-scaling rules for quantum information functionals and their atomic partitions.

scholarly journals Correction: Scaling properties of information-theoretic quantities in density functional reactivity theory

2015 ◽  
Vol 17 (16) ◽  
pp. 11110-11111 ◽  
Author(s):  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
Pratim K. Chattaraj ◽  
Shubin Liu
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Scaling Properties ◽  
Information Theoretic ◽  
Properties Of Information ◽  
Phys Chem Chem Phys

Correction for ‘Scaling properties of information-theoretic quantities in density functional reactivity theory’ by Chunying Rong et al., Phys. Chem. Chem. Phys., 2015, 17, 4977–4988.

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

2015 ◽  
Vol 17 (40) ◽  
pp. 27052-27061 ◽  
Author(s):  
Zemin Wu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
Shubin Liu
Keyword(s):  
Nucleophilic Substitution ◽  
Density Functional ◽  
Theoretic Approach ◽  
Information Theoretic ◽  
Sn2 Reactions ◽  
Barrier Heights ◽  
Information Theoretic Approach ◽  
Linear Correlations

Strong linear correlations were unveiled between barrier heights of bimolecular nucleophilic substitution (SN2) reactions and quantities from the information-theoretic approach.

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 Towards a density functional theory of molecular fragments. What is the shape of atoms in molecules?

2020 ◽  
Vol 44 (170) ◽  
pp. 269-279
Author(s):  
Victor H. Chávez ◽  
Adam Wasserman
Keyword(s):  
Density Functional Theory ◽  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Density Functional ◽  
Computational Cost ◽  
Atoms In Molecules ◽  
Electronic Density ◽  
Functional Theory ◽  
New Methods ◽  
The Cost

In some sense, quantum mechanics solves all the problems in chemistry: The only thing one has to do is solve the Schrödinger equation for the molecules of interest. Unfortunately, the computational cost of solving this equation grows exponentially with the number of electrons and for more than ~100 electrons, it is impossible to solve it with chemical accuracy (~ 2 kcal/mol). The Kohn-Sham (KS) equations of density functional theory (DFT) allow us to reformulate the Schrödinger equation using the electronic probability density as the central variable without having to calculate the Schrödinger wave functions. The cost of solving the Kohn-Sham equations grows only as N3, where N is the number of electrons, which has led to the immense popularity of DFT in chemistry. Despite this popularity, even the most sophisticated approximations in KS-DFT result in errors that limit the use of methods based exclusively on the electronic density. By using fragment densities (as opposed to total densities) as the main variables, we discuss here how new methods can be developed that scale linearly with N while providing an appealing answer to the subtitle of the article: What is the shape of atoms in molecules?

Density Functional Theory and Quantum Theory of Atoms in Molecules Analysis: Influence of Intramolecular Interactions on Pirouetting Movement in Tetraalkylsuccinamide[2]rotaxanes

2017 ◽  
Vol 17 (11) ◽  
pp. 5845-5857 ◽  
Author(s):  
Marcos A. P. Martins ◽  
Leticia V. Rodrigues ◽  
Alexandre R. Meyer ◽  
Clarissa P. Frizzo ◽  
Manfredo Hörner ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Density Functional ◽  
Intramolecular Interactions ◽  
Atoms In Molecules ◽  
Functional Theory
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