About this product

Product Identifiers

PublisherNOVA Science Publishers, Incorporated

ISBN-10153618411X

ISBN-139781536184112

eBay Product ID (ePID)9050397603

Product Key Features

Book TitleIntroduction to Electronic Structure Theory

Number of Pages179 Pages

LanguageEnglish

Publication Year2020

TopicPhysics / General, Chemistry / General

GenreScience

AuthorNadia T. Paulsen

Book SeriesChemistry Research and Applications Ser.

FormatTrade Paperback

Dimensions

Item Weight10.4 Oz

Item Length9.1 in

Item Width6.1 in

Additional Product Features

LCCN2020-033943

TitleLeadingAn

Table Of ContentPreface; Resultant Information Approach to Donor-Acceptor Systems; Electronic Structure of Solid Oxides Doped with Transition Elements; Mathematical Modeling of Electronic Structure of Some Nanomaterials; Basics and Applications of Electronic Structure Theory; Perturbative Account of Electron Correlation Effects in the Internal Rotational Barrier of Molecules: A State Specific Strategy; Index.

SynopsisIn 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., 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.

LC Classification NumberQC176.8.E4I587 2020