Ideas of Quantum Chemistry 1st Edition by Lucjan Piela ISBN 0444522271 978-0444522276

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ISBN 10: 0444522271

ISBN 13: 978-0444522276

Author: Lucjan Piela

 Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.

* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Ideas of Quantum Chemistry 1st Table of contents:

• Introduction to Quantum Chemistry

  • The Evolution of Quantum Mechanics in Chemistry
  • Key Concepts in Quantum Chemistry
  • The Role of Quantum Chemistry in Modern Science
  • Overview of the Book’s Structure and Themes

• Fundamentals of Quantum Mechanics

  • The Wave-Particle Duality and the Schrödinger Equation
  • Quantum States and Wavefunctions
  • Operators and Observables in Quantum Mechanics
  • The Born Rule and Probability Interpretation
  • Mathematical Techniques in Quantum Mechanics

• The Hydrogen Atom: A Model System

  • Solutions to the Schrödinger Equation for the Hydrogen Atom
  • Quantum Numbers and Atomic Orbitals
  • The Role of Symmetry in Quantum Chemistry
  • The Hydrogen Atom’s Energy Levels and Spectra

• Many-Electron Systems and the Hartree-Fock Method

  • The Many-Electron Problem and Approximation Techniques
  • The Hartree-Fock Method: Self-Consistent Field Theory
  • Spin-Orbit Coupling and the Pauli Exclusion Principle
  • Orbital Theory and the Slater Determinant

• Molecular Orbitals and Chemical Bonding

  • Molecular Orbitals: Linear Combinations of Atomic Orbitals
  • The Molecular Orbital Theory vs. Valence Bond Theory
  • Bonding, Antibonding, and the Construction of Molecular Orbitals
  • The Role of Electrons in Chemical Bonding

• Approximation Methods in Quantum Chemistry

  • Variational Principle and Perturbation Theory
  • Configuration Interaction and Coupled-Cluster Methods
  • The Møller-Plesset Perturbation Theory (MP2)
  • Density Functional Theory (DFT): Theory and Applications

• Spectroscopy and Quantum Chemistry

  • Vibrational and Rotational Spectroscopy: Quantum Mechanical Models
  • Electronic Spectroscopy: Absorption and Emission
  • Spectroscopic Transitions and Selection Rules
  • Applications of Quantum Chemistry in Spectroscopic Methods

• The Born-Oppenheimer Approximation

  • Separating Nuclear and Electronic Motions
  • Validity and Applications of the Born-Oppenheimer Approximation
  • Adiabatic and Non-Adiabatic Effects in Molecular Systems

• Computational Quantum Chemistry

  • Introduction to Computational Methods and Software in Quantum Chemistry
  • The Role of Quantum Chemistry Calculations in Chemical Research
  • Computational Strategies: Basis Sets, SCF, and DFT Methods
  • Case Studies in Computational Chemistry

• Quantum Chemistry and Molecular Dynamics

  • The Connection Between Quantum Chemistry and Classical Molecular Dynamics
  • Born-Oppenheimer Molecular Dynamics
  • Ab Initio Molecular Dynamics Simulations
  • Applications of Molecular Dynamics in Materials and Drug Design

• Quantum Chemistry of Chemical Reactions

  • Transition States and Reaction Pathways
  • Potential Energy Surfaces and Reaction Mechanisms
  • Quantum Chemical Calculations of Reaction Rates
  • The Role of Quantum Chemistry in Understanding Catalysis

• Relativity and Quantum Chemistry

  • Relativistic Effects in Quantum Chemistry
  • The Dirac Equation and Relativistic Corrections
  • Applications of Relativity in Heavy Element Chemistry

• Applications of Quantum Chemistry

  • Quantum Chemistry in Drug Design and Biochemistry
  • The Role of Quantum Chemistry in Materials Science
  • Quantum Chemistry in Nanotechnology
  • Applications to Environmental Chemistry and Green Chemistry

• Challenges and Future Directions in Quantum Chemistry

  • Computational Challenges in Quantum Chemistry
  • The Quest for More Accurate and Efficient Methods
  • Emerging Trends: Quantum Computing in Chemistry
  • The Future of Quantum Chemistry and Its Applications

• Conclusion

  • Summary of Key Concepts and Takeaways
  • The Role of Quantum Chemistry in Understanding Chemical Phenomena
  • Final Thoughts and Prospects for Future Research

• Appendices

  • Mathematical and Computational Tools for Quantum Chemistry
  • Further Reading and Resources
  • Index

 

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