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Quantum Chemistry: Fundamentals to Applications

✍ Scribed by Tamás Veszprémi, Miklós Fehér (auth.)


Publisher
Springer US
Year
1999
Tongue
English
Leaves
383
Edition
1
Category
Library

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✦ Synopsis


`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.'
From the Foreword by Paul Mezey, University of Saskatchewan.
Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II.
The applications include:

  • molecular structure;
  • spectroscopy;
  • thermodynamics;
  • chemical reactions;
  • solvent effects; and
  • excited state chemistry.
The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

✦ Table of Contents


Front Matter....Pages i-xix
Front Matter....Pages 1-1
Fundamentals of Group Theory....Pages 3-27
Postulates of Quantum Mechanics....Pages 29-41
Playing with the Schrödinger Equation....Pages 43-64
Quantum Chemistry: A Hierarchy of Approximations....Pages 65-81
Methods of Solution....Pages 83-92
The Hartree-Fock Method and Its Consequences....Pages 93-145
Beyond the Hartree-Fock Method....Pages 147-171
The Theory of Electron Density....Pages 173-199
Semiempirical Methods....Pages 201-204
Front Matter....Pages 205-205
Molecular Structure....Pages 207-217
Vibrational Frequencies....Pages 219-234
Thermodynamic Properties....Pages 235-248
Properties Related to Electron Density....Pages 249-257
Chemical Reactions....Pages 259-287
Calculations on Liquids and Solids....Pages 289-305
Molecular Dynamics Simulations....Pages 307-317
Ions and Excited Electronic States....Pages 319-337
Back Matter....Pages 339-383

✦ Subjects


Physical Chemistry;Quantum Physics;Computer Applications in Chemistry


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