عنوان

Structural chemistry :

(Number (ISBN

3319558757

(Number (ISBN

9783319558752

Erroneous ISBN

3319558730

Erroneous ISBN

9783319558738

Title Proper

Structural chemistry :

General Material Designation

[Book]

Other Title Information

principles, methods, and case studies /

First Statement of Responsibility

Mihai V. Putz, Fanica Cimpoesu, Marilena Ferbinteanu.

Place of Publication, Distribution, etc.

Cham, Switzerland :

Name of Publisher, Distributor, etc.

Springer,

Date of Publication, Distribution, etc.

2018.

Specific Material Designation and Extent of Item

1 online resource (xxx, 802 pages) :

Other Physical Details

illustrations (some color)

Text of Note

Includes bibliographical references and index.

Text of Note

Intro; Foreword I; Foreword II; Preface; Acknowledgements; Contents; About the Authors; 1 Atomic Structure and Quantum Mechanics; Abstract; 1.1 The Long Road from Democritus to Bohr; 1.1.1 Arcadian Antiquity; 1.1.2 Along the Centuries, to the Positivist Era; 1.1.3 Bohr's Atomic Model: Natura Facit Saltus!; 1.2 The Dawn of Quantum Theory and the Founding Fathers; 1.2.1 The Revolutionary Milieu and Quantum Mechanics; 1.2.2 Modus Operandi: Waves and Operators; 1.2.3 The Schrödinger Equation and Schrödinger's Cat; 1.2.4 The Heisenberg Equations: Uncertainty and Matrix Mechanics.

Text of Note

1.2.5 Hamiltonian Matrices, Non-orthogonal Bases, Variational Methods1.3 Atomic Shell Structure and the Spherical Harmonics; 1.3.1 Atomic Orbitals and Quantum Numbers: The Radial-Angular Factorization of the Atomic Wave Functions; 1.3.2 Intuitive Primer on the Pattern of Atomic Orbitals; 1.3.3 Toward Setting the Schrödinger Equation in Atoms; 1.3.4 The Schrödinger Equation for the One-Electron Atom: The Radial Part; 1.3.5 A Qualitative Analysis of the Radial Nodal Structure of the Atomic Orbitals; 1.3.6 The Complete Analytic Formulas of the Atomic Orbitals; 1.3.7 A Philosophical Divagation.

Text of Note

1.4 Elements of Relativistic Quantum Mechanics1.4.1 The Electronic Spin, the Missing Link Between Atomic Shell Scheme and Chemical Systematics from the Periodic Table of Elements; 1.4.2 First Principles of Relativistic Quantum Mechanics: Klein-Gordon and Dirac Equations; 1.4.3 The Quantum Numbers of Dirac Relativistic Equations; 1.4.4 The Two Quantum Worlds of Dirac Equations: Small and Large Spinor Components; 1.4.5 Toward the Relativistic Atom: Electromagnetism Instead of Electrostatics.

Text of Note

1.7 Free and Observed Quantum Evolution: Extended Heisenberg Uncertainly Relationship (HUR) by Path Integrals1.7.1 HUR by Periodic Paths; 1.7.2 Wave-Particle Ratio Function; 1.7.3 Extended HUR; 1.8 Conclusions; References; 2 Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules; Abstract; 2.1 Poly-electronic Wave Functions from Spin-Orbitals; 2.1.1 Indiscernible Electrons and Anti-symmetric Wave Functions with Slater Determinants; 2.1.2 Matrix Elements in a Basis of Slater Determinants: The Slater Rules.

0

8

8

8

Text of Note

This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.

Source for Acquisition/Subscription Address

Springer Nature

Stock Number

com.springer.onix.9783319558752

International Standard Book Number

9783319558738

Chemical structure.

Quantum chemistry.

Physical Chemistry.

Chemical structure.

Materials science.

Physical chemistry.

Quantum & theoretical chemistry.

Quantum chemistry.

SCIENCE-- Chemistry-- Physical & Theoretical.

PNRP

SCI-- 013050

Number

Edition

Class number

Putz, Mihai V.

Cimpoesu, Fanica

Ferbinteanu, Marilena

Date of Transaction

20200823101821.0

Cataloguing Rules (Descriptive Conventions))

pn

Electronic name

[Book]

Y