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E-grāmata: Bonding through Code: Theoretical Models for Molecules and Materials

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(University of Wisconsin-Madison, USA)
  • Formāts: 244 pages
  • Izdošanas datums: 16-Sep-2020
  • Izdevniecība: CRC Press Inc
  • Valoda: eng
  • ISBN-13: 9780429531873
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Bonding through Code: Theoretical Models for Molecules and MaterialsPalielināt
  • Formāts: 244 pages
  • Izdošanas datums: 16-Sep-2020
  • Izdevniecība: CRC Press Inc
  • Valoda: eng
  • ISBN-13: 9780429531873
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This timely and unique publication is designed for graduate students and researchers in inorganic and materials chemistry and covers bonding models and applications of symmetry concepts to chemical systems. The book discusses the quantum mechanical basis for molecular orbital concepts, the connections between molecular orbitals and localized views of bonding, group theory, bonding models for a variety of compounds, and the extension of these ideas to solid state materials in band theory. Unlike other books, the concepts are made tangible to the readers by guiding them through their implementation in MATLAB functions. No background in MATLAB or computer programming is needed; the book will provide the necessary skills.

Key Features











Visualization of the Postulates of Quantum Mechanics to build conceptual understanding





MATLAB functions for rendering molecular geometries and orbitals





Do-it-yourself approach to building a molecular orbital and band theory program





Introduction to Group Theory harnessing the 3D graphing capabilities of MATLAB





Online access to a growing collection of applications of the core material and other appendices

Bonding through Code is ideal for first-year graduate students and advanced undergraduates in chemistry, materials science, and physics. Researchers wishing to gain new tools for theoretical analysis or deepen their understanding of bonding phenomena can also benefit from this text.

About the Author

Daniel Fredrickson is a Professor in the Department of Chemistry at the University of WisconsinMadison, where his research group focuses on understanding and harnessing the structural chemistry of intermetallic phases using a combination of theory and experiment. His interests in crystals, structure, and bonding can be traced to his undergraduate research at the University of Washington (B.S. in Biochemistry, 2000) with Prof. Bart Kahr, his Ph.D. studies at Cornell University (20002005) with Profs. Stephen Lee and Roald Hoffmann, and his post-doctoral work with Prof. Sven Lidin at Stockholm University (20052008). As part of his teaching at UWMadison since 2009, he has worked to enhance his departments graduate course, Physical Inorganic Chemistry I: Symmetry and Bonding, through the incorporation of new material and the development of computer-based exercises.
Acknowledgments xi
About the Author xiii
Chapter 1 The Postulates of Quantum Mechanics
1(22)
Chapter 2 Atoms and Atomic Orbitals
23(18)
Introduction
23(1)
The Radial Wavefunction
24(4)
Visualizing Atomic Orbitals With Matlab: The Angular Wavefunctions
28(7)
Combining The Radial And Angular Functions
35(3)
Focusing On The Valence Electrons: Slater-Type Orbitals
38(3)
Chapter 3 Overlap Between Atomic Orbitals
41(14)
Introduction
41(1)
Parameters For Slater-Type Orbitals
41(1)
Combining The Radial And Angular Functions
42(2)
Visualizing Isosurfaces Of Slater-Type Orbitals
44(3)
Programming Overlap Integrals In Matlab
47(2)
Exercises For Exploring Overlap Integrals
49(4)
References
53(2)
Chapter 4 Introduction To Molecular Orbital Theory
55(22)
Introduction
55(3)
Construction Of The Hamiltonian Matrix
58(3)
Solving For The Molecular Orbitals
61(2)
Visualizing Isosurfaces Of Mos In Matlab
63(6)
Extended Huckel Vs. Simple Huckel
69(3)
A Simplified Representation Of Mos In Matlab
72(4)
References
76(1)
Chapter 5 The Molecular Orbitals Of N2
77(16)
Introduction
77(1)
Solving The General Problem Of Building The Hamiltonian
77(7)
The Brute Force Solution Of The Mos Of N2
84(1)
Symmetrized Basis Functions
85(8)
Chapter 6 Heteronuclear Diatomic Molecules
93(16)
Introduction
93(1)
Drawing Molecular Structures
93(4)
Heh: Electronegativity Perturbation
97(6)
Heh: Interatomic Interactions As A Perturbation
103(3)
The Mos Of Co And Cn"
106(3)
Chapter 7 Symmetry Operations
109(14)
Introduction
109(1)
Applying Symmetry Operations In Matlab
109(3)
The Identity Operation
112(1)
Inversion Through A Central Point
113(1)
Reflections Through A Plane
114(1)
Rotations About An Axis
115(2)
Improper Rotations
117(1)
Creating More Complicated Operations
118(5)
Chapter 8 Symmetry Groups
123(16)
Introduction
123(1)
Properties Of Mathematical Groups
123(1)
Demonstration Of Mathematical Groups With Matlab
124(4)
Generating Operations
128(4)
Applying Group Operations
132(3)
Building The Molecular Symmetry Groups
135(4)
Chapter 9 Group Theory And Basis Sets
139(14)
Introduction
139(1)
Sp3 Hybrid Orbitals Of H2O As A Basis For Representing Point Group Symmetry
139(4)
Basis Sets As Representations Of Point Group Symmetry
143(3)
Characters Of A Matrix Representation
146(1)
Reducible And Irreducible Representations
147(1)
Reduction Of Reducible Representations
148(3)
Transformation Of Basis Set To Irreducible Representations
151(2)
Chapter 10 The Mps Of H2O
153(18)
Introduction
153(2)
The Mos Of H2O By Brute Force
155(2)
The Mos Of H2O From Sp3 Hybrid Symmetry Adapted Linear Combinations (Salcs)
157(8)
Perceiving Localized Bonding In H2O
165(1)
Bonus Code: Better Ball-And-Stick Models
166(5)
Chapter 11 Mos Of The Trigonal Planar Geometry
171(14)
Introduction
171(1)
Construction Of Nh3 Geometries
171(2)
Mos At Specific Geometries
173(2)
Salcs For The Trigonal Planar Geometry
175(7)
Building The Mo Diagram From The Salcs
182(3)
Chapter 12 Walsh Diagrams And Molecular Shapes
185(6)
Introduction
185(1)
Geometries Of The Al3 Molecule
185(1)
Constructing Walsh Diagrams
186(5)
Chapter 13 Getting Started With Transition Metals
191(14)
Introduction
191(1)
Normalization Of Double-Zeta Functions
192(1)
Inclusion Of D Orbitals Into Matlab Functions
193(7)
The Mos Of An Octahedral Complex With Σ-Ugands; The 18-Electron Rule
200(5)
Chapter 14 Translational Symmetry And Band Structures
205(22)
Introduction
205(1)
Translational Symmetry And Bloch's Theorem
205(3)
Constructing Salcs
208(1)
Hamiltonian Matrices
209(1)
A Simple Example: The Chain Of H Atoms
210(2)
Unique Values Of K: The 1St Brillouin Zone
212(1)
Building The Hamiltonian Matrices For Periodic Structures
213(7)
Example: The Band Structure Of Graphene
220(3)
Determining The Fermi Energy For Graphene
223(4)
Index 227
Daniel Fredrickson is a Professor in the Department of Chemistry at

the University of WisconsinMadison, where his research group focuses

on understanding and harnessing the structural chemistry of intermetallic

phases using a combination of theory and experiment. His

interests in crystals, structure and bonding can be traced to his undergraduate

research at the University of Washington (B.S. in Biochemistry,

2000) with Prof. Bart Kahr, his Ph.D. studies at Cornell University

(20002005) with Profs. Stephen Lee and Roald Hoffmann, and his

post-doctoral work with Prof. Sven Lidin at Stockholm University

(20052008). As part of his teaching at UWMadison since 2009, he has

worked to enhance his departments graduate course Physical Inorganic

Chemistry I: Symmetry and Bonding, through the incorporation of new

material and the development of computer-based exercises.
Biežāk uzdotie jautājumi par e-grāmatām Biežāk uzdotie jautājumi par e-grāmatām
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