An Introduction to Electronic Structure Theory


Nadia T. Paulsen (Editor)

Series: Chemistry Research and Applications
BISAC: SCI013000

In An Introduction to Electronic Structure Theory, Quantum Information Theory is applied to donor-acceptor systems. Reaction stages and charge-transfer phenomena are described, continuities of probability and phase distributions are explored, and resultant information descriptors combining classical and nonclassical contributions are summarized.

The authors describe the most efficient method for studying the electronic structure of solids, the magnetic dilution method, or the study of the magnetic susceptibility of diluted solid solutions of paramagnetic oxides in diamagnetic isomorphous matrices.
A review of the mathematical modeling and investigation of the electronic structure of some nanomaterials, composite materials, and graphene is presented using the Parameterized Model number 3 (PM3) semi-empirical method.

A basic introduction of electronic structure theory with commonly used notation is provided, as well as its applications for studying the physical properties of materials.

Lastly, based on a concept of “different prescription for different correlation”, a multireference Brillouin-Wigner perturbation scheme with improved virtual orbitals is presented as an accurate and affordable computational protocol for treating electronic states plagued by quasidegeneracy.



Table of Contents


Chapter 1. Resultant Information Approach to Donor-Acceptor Systems
(Roman F. Nalewajski, Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland)

Chapter 2. Electronic Structure of Solid Oxides Doped with Transition Elements
(N. Chezhina,and D. Korolev, St. Petersburg State University, St. Petersburg, Russia)

Chapter 3. Mathematical Modeling of Electronic Structure of Some Nanomaterials
(Azad A. Bayramov and Arzuman G. Gasanov, Institute of Control Systems of the Azerbaijan National Academy Sciences, Baku, Azerbaijan Republic, and others)

Chapter 4. Basics and Applications of Electronic Structure Theory
(Aditya M. Vora, Department of Physics, University School of Sciences, Gujarat University, Navrangpura, Ahmedabad, Gujarat, India)

Chapter 5. Perturbative Account of Electron Correlation Effects in the Internal Rotational Barrier of Molecules: A State Specific Strategy
(Sudip Chattopadhyay, Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, India)


Additional information