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Viser: Quantum Chemistry

Quantum Chemistry, 2. udgave
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Quantum Chemistry Vital Source e-bog

Donald A. McQuarrie
(2007)
American Institute of Physics Publications
1.066,00 kr.
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Quantum Chemistry

Quantum Chemistry

Donald A. McQuarrie
(2007)
Sprog: Engelsk
University Science Books
820,00 kr.
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Detaljer om varen

  • 2. Udgave
  • Vital Source searchable e-book (Fixed pages)
  • Udgiver: American Institute of Physics Publications (Oktober 2007)
  • ISBN: 9781891389269
Still a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is the proliferation of computational chemistry programs that are available to calculate molecular properties. McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to including an entire chapter on the Hartree-Fock method and post-Hartree-Fock methods for the calculation of molecular properties. Most molecular calculations nowadays use Gaussian orbitals, and they are introduced here along with the common notation such as HF / STO-6G and HF / 6-31G** to describe the types of calculations involving Gaussian orbitals. The final sections discuss configuration interaction, coupled-cluster theory and density functional theory, at least semi-quantitatively, so that the reader can be aware of the computational methods that are being used currently. Terminology such as CISD, CCSD, and BLPY / 6-31G* is introduced and hands-on molecular calculations for all these methods using computational chemistry programs such as Gaussian and WebMo for a variety of molecules is presented. The book also uses problems to encourage the use of an invaluable National Institute of Science and Technology ( NIST ) website that lists experimental data and the results of various ab initio calculations for hundreds of molecules.Other changes include the discussion of molecular spectroscopy throughout the chapters on the harmonic oscillator and the rigid-rotator. The hydrogen atom, along with its electronic spectroscopy, is discussed in a separate chapter. And in the following chapter, which is devoted entirely to multielectron atoms, a website for Hartree-Fock atomic orbitals is introduced. After learning the structure of these atomic orbitals, they are used to calculate atomic properties for multielectron atoms.The new edition also includes a series of short interchapters called MathChapters placed throughout the book to help students focus on the physical principles being explained rather than struggling with the underlying mathematics. As with the first edition, the book assumes a prerequisite of one year of calculus with no required knowledge of differential equations. Each chapter includes a broad range of problems and exercises.Translated into Korean.
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Detaljer om varen

  • Hardback: 746 sider
  • Udgiver: University Science Books (August 2007)
  • ISBN: 9781891389504
This edition has been thoroughly updated to include computational chemistry programs that are available to calculate molecular properties. Each chapter incorporates a broad range of problems and exercises, with answers to numerical problems at the back of the book.
1. The Dawn of Quantum TheoryMathChapter A: Complex Numbers2. The Classical Wave EquationMathChapter B: Probability & Statistics3. The Schrödinger Equation and a Particle in a BoxMathChapter C: Vectors4. The Postulates and General Principles of Quantum MechanicsMathChapter D: Series and Limits5. The Harmonic Oscillator and Vibrational SpectroscopyMathChapter E: Spherical Coordinates6. The Rigid Rotator and Rotational SpectroscopyMathChapter F: Determinants7. The Hydrogen AtomMathChapter G: Matrices8. Approximation MethodsMathChapter H: Matrix Eigenvalue Problems9. Many-Electron Atoms10. The Chemical Bond: One-and Two-Electron Molecules11. Qualitative Theory of Chemical BondingAppendicesSolutions of ProblemsIndex
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