- Information-Theoretic Probes of Chemical Bonds

2016 ◽  
pp. 180-217
Keyword(s):  
Chemical Bonds ◽  
Information Theoretic

scholarly journals Information-Theoretic Descriptors of Molecular States and Electronic Communications between Reactants

Entropy ◽  
2020 ◽  
Vol 22 (7) ◽  
pp. 749
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Information Source ◽  
Reactive System ◽  
Chemical Bonds ◽  
Molecular Fragments ◽  
Density Matrices ◽  
Electronic Communications ◽  
Information Theoretic ◽  
Phase Current ◽  
Donor Acceptor ◽  
Classical Modulus

The classical (modulus/probability) and nonclassical (phase/current) components of molecular states are reexamined and their information contributions are summarized. The state and information continuity relations are discussed and a nonclassical character of the resultant gradient information source is emphasized. The states of noninteracting and interacting subsystems in the model donor-acceptor reactive system are compared and configurations of the mutually-closed and -open equidensity orbitals are tackled. The density matrices for subsystems in reactive complexes are used to describe the entangled molecular fragments and electron communications in donor-acceptor systems which determine the entropic multiplicity and composition of chemical bonds between reactants.

Chemical Species Identification in an SEM by Changes in Emitted X-Ray Energies

1974 ◽  
Vol 32 ◽  
pp. 570-571
Author(s):  
R. H. Duff
Keyword(s):  
Species Identification ◽  
Valence Electron ◽  
Chemical Species ◽  
X Rays ◽  
Chemical Bonds ◽  
Small Shift ◽  
X Ray ◽  
Electron Transitions ◽  
Peak Energy ◽  
Chemical Combination

A material irradiated with electrons emits x-rays having energies characteristic of the elements present. Chemical combination between elements results in a small shift of the peak energies of these characteristic x-rays because chemical bonds between different elements have different energies. The energy differences of the characteristic x-rays resulting from valence electron transitions can be used to identify the chemical species present and to obtain information about the chemical bond itself. Although these peak-energy shifts have been well known for a number of years, their use for chemical-species identification in small volumes of material was not realized until the development of the electron microprobe.

Use of a Method of Small X-Ray Line Shifts to Investigate the Electronic Structure of Crystal Chemical Bonds

1974 ◽  
Vol 113 (6) ◽  
pp. 360 ◽  
Author(s):  
O.M. Sumbaev ◽  
E.V. Petrovich ◽  
Yu.P. Smirnov ◽  
I.M. Band ◽  
Aleksandr I. Smirnov
Keyword(s):  
Electronic Structure ◽  
Crystal Chemical ◽  
Chemical Bonds ◽  
X Ray ◽  
Small X

Large-sample confidence intervals of information-theoretic measures in linguistics

2020 ◽  
Vol 6 (1) ◽  
pp. 19-54
Author(s):  
Ryan Ka Yau Lai ◽  
Youngah Do
Keyword(s):  
Maximum Likelihood ◽  
Corpus Linguistics ◽  
Delta Method ◽  
Confidence Bounds ◽  
Likelihood Estimator ◽  
Information Theoretic ◽  
Leibler Divergence ◽  
Information Theoretic Measures ◽  
Data Points ◽  
Measure Of Uncertainty

This article explores a method of creating confidence bounds for information-theoretic measures in linguistics, such as entropy, Kullback-Leibler Divergence (KLD), and mutual information. We show that a useful measure of uncertainty can be derived from simple statistical principles, namely the asymptotic distribution of the maximum likelihood estimator (MLE) and the delta method. Three case studies from phonology and corpus linguistics are used to demonstrate how to apply it and examine its robustness against common violations of its assumptions in linguistics, such as insufficient sample size and non-independence of data points.

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