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Perspectives in Electronic Structure Theory

  • Roman F. Nalewajski

Table of contents

  1. Front Matter
    Pages i-xix
  2. Foundations of Quantum Mechanics

    1. Front Matter
      Pages 1-1
    2. Roman F. Nalewajski
      Pages 3-19
    3. Roman F. Nalewajski
      Pages 21-50
    4. Roman F. Nalewajski
      Pages 51-91
    5. Roman F. Nalewajski
      Pages 93-109
  3. Theories of Electronic Structure

    1. Front Matter
      Pages 111-111
    2. Roman F. Nalewajski
      Pages 113-147
    3. Roman F. Nalewajski
      Pages 149-254
    4. Roman F. Nalewajski
      Pages 255-368
  4. Insights from Information Theory

    1. Front Matter
      Pages 369-369
    2. Roman F. Nalewajski
      Pages 371-395
    3. Roman F. Nalewajski
      Pages 397-414
    4. Roman F. Nalewajski
      Pages 415-452
    5. Roman F. Nalewajski
      Pages 453-479
    6. Roman F. Nalewajski
      Pages 481-554
  5. Chemical Concepts for Molecular Structure and Reactivity

    1. Front Matter
      Pages 555-555
    2. Roman F. Nalewajski
      Pages 557-603
    3. Roman F. Nalewajski
      Pages 605-648
    4. Roman F. Nalewajski
      Pages 649-674
  6. Back Matter
    Pages 675-718

About this book

Introduction

The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Keywords

chemical reactivity theory electronic structure theory molecular quantum mechanics origins of chemical bond

Authors and affiliations

  • Roman F. Nalewajski
    • 1
  1. 1.Dept. Theoretical ChemistryJagiellonian UniversityKrakowPoland

Bibliographic information