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Structural Chemistry Principles, Methods, and Case Studies

:	Mihai V. Putz, Fanica Cimpoesu, Marilena Ferbinteanu
:	Structural Chemistry Principles, Methods, and Case Studies
:	Springer-Verlag
:	9783319558752
:	1
:	CHF 304.30
:

:	Theoretische Chemie
:	English

:	825
:	Wasserzeichen/DRM
:	PC/MAC/eReader/Tablet
:	PDF

his 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.

Mihai V. Putz is currently an Associate Professor of theoretical and computational physical chemistry at the West University of Timisoara, Romania. He has an interdisciplinary training and research experience in physics, chemistry and spectroscopy and has been involved in numerous postdoctoral projects at the University of Calabria, Italy and in the Free University of Berlin, Germany. He has made valuable contributions to computational, quantum, and physical chemistry through seminal works published in numerous international journals. He is also a member of many professional societies and has received several national and international awards. In 2010 Mihai V. Putz was declared through a national competition the Best Researcher of Romania, while in 2013 he was recognized among the first Dr.-Habil. in Chemistry in Romania. From 2014 he became a full member of International Academy of Mathematical Chemistry.

Fanica Cimpoesu graduated from the University of Bucharest. His PhD work, under the guidance of I. B. Bersuker, was dedicated to the orbital models of vibronic effects. Self-didactically, he approached several other topics such as organometallic stereochemistry and molecular magnetism, continuously enlarging his research area. The trademark of Fanica Cimpoesu's work is finding new methodological clues and heuristic viewpoints at the borderline between theory, computation and experimental chemistry. Research stages at the universities of Leuven (Prof. A. Ceulemans), Tokyo (Prof. K. Hirao) and Fribourg (Prof. C. A. Daul) are acknowledged as emulative events in his curriculum vitae.

< iv>Marilena Ferbinteanu is an Associate professor at the University of Bucharest, Faculty of Chemistry, Inorganic Chemistry Department. She graduated and received her MS, PhD degrees in inorganic chemistry, at the same university. In 1999 she was awarded with the Alexander Von Humboldt fellowship (Prof. Herbert Roesky) and in 2004 with the Japan Society for Promotion Science fellowship (Prof. Masahiro Yamashita). She had several postdoctoral stages in Germany (Institute of Inorganic Chemistry, Göttingen, 2001) and in Japan (Ochanomizu University, Prof. Yutaka Fukuda, 2002; Tokyo Metropolitan University, Prof. Masahiro Yamashita and Hitoshi Miyasaka, 2003). In 2010 she won the first UEFISCDI-PCCE grant competition. She promoted advanced structural-property correlations combining the experiment, structural and applied coordinative chemistry, magnetic and optic properties with theory.

	Foreword I	5
	Foreword II	5
	Preface	11
	Acknowledgements	18
	Contents	19
	About the Authors	27
	1 Atomic Structure and Quantum Mechanics	29
	Abstract	29
	1.1 The Long Road from Democritus to Bohr	30
	1.1.1 Arcadian Antiquity	30
	1.1.2 Along the Centuries, to the Positivist Era	32
	1.1.3 Bohr’s Atomic Model: Natura Facit Saltus!	33
	1.2 The Dawn of Quantum Theory and the Founding Fathers	39
	1.2.1 The Revolutionary Milieu and Quantum Mechanics	39
	1.2.2 Modus Operandi: Waves and Operators	40
	1.2.3 The Schrödinger Equation and Schrödinger’s Cat	45
	1.2.4 The Heisenberg Equations: Uncertainty and Matrix Mechanics	47
	1.2.5 Hamiltonian Matrices, Non-orthogonal Bases, Variational Methods	51
	1.3 Atomic Shell Structure and the Spherical Harmonics	55
	1.3.1 Atomic Orbitals and Quantum Numbers: The Radial-Angular Factorization of the Atomic Wave Functions	55
	1.3.2 Intuitive Primer on the Pattern of Atomic Orbitals	57
	1.3.3 Toward Setting the Schrödinger Equation in Atoms	62
	1.3.4 The Schrödinger Equation for the One-Electron Atom: The Radial Part	64
	1.3.5 A Qualitative Analysis of the Radial Nodal Structure of the Atomic Orbitals	68
	1.3.6 The Complete Analytic Formulas of the Atomic Orbitals	70
	1.3.7 A Philosophical Divagation	72
	1.4 Elements of Relativistic Quantum Mechanics	73
	1.4.1 The Electronic Spin, the Missing Link Between Atomic Shell Scheme and Chemical Systematics from the Periodic Table of Elements	73
	1.4.2 First Principles of Relativistic Quantum Mechanics: Klein-Gordon and Dirac Equations	77
	1.4.3 The Quantum Numbers of Dirac Relativistic Equations	80
	1.4.4 The Two Quantum Worlds of Dirac Equations: Small and Large Spinor Components	81
	1.4.5 Toward the Relativistic Atom: Electromagnetism Instead of Electrostatics	83
	1.4.6 Concluding the Types of Relativistic Hamiltonian Terms: Zeeman, Spin–Orbit, Mass-Correction, Darwin, Breit, Breit-Pauli	86
	1.4.7 The Spin–Orbit Coupling: A Term to Remember	88
	1.5 Perturbation Theory Application: Quantum Polarizability	93
	1.6 Atomic Stability: The Proof by Quantum Path Integrals	103
	1.6.1 Schrodinger Equation by Quantum Path Integral	103
	1.6.2 Feynman-Kleinert Effective Density Formalism	107
	1.6.3 Quantum Smeared Effects and the Stability of Matter	112
	1.6.4 Ground State (? ? ?, T ? 0 K) Case	118
	1.7 Free and Observed Quantum Evolution: Extended Heisenberg Uncertainly Relationship (HUR) by Path Integrals	121
	1.7.1 HUR by Periodic Paths	122
	1.7.2 Wave-Particle Ratio Function	125
	1.7.3 Extended HUR	127
	1.8 Conclusions	131
	References	132
	2 Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules	135
	Abstract	135
	2.1 Poly-electronic Wave Functions from Spin-Orbitals	136
	2.1.1 Indiscernible Electrons and Anti-symmetric Wave Functions with Slater Determinants	136
	2.1.2 Matrix Elements in a Basis of Slater Determinants: The Slater Rules	141
	2.1.3 The Atomic Integrals: The Slater–Condon Symmetry Factorization of the Two-Electron Integrals	147
	2.1.4 Orbital and Spin Quantum Numbers in the Poly-electronic Atom: The Spectral Terms	150
	2.1.5 Slater Rules at Work: A Hands-On Example on the Helium Atom	157
	2.2 Atoms with Many Electrons: A Guided Tour Through Selected Examples	165
	2.2.1 Spectra