The quantum theory of atoms in molecules : from solid state to DNA and drug design /

The quantum theory of atoms in molecules : from solid state to DNA and drug design /

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Bibliographic Details
Imprint:Weinheim : Wiley-VCH, c2007.
Description:xxxviii, 527 p. : ill. (some col.), 1 port. ; 25 cm.
Language:English
Subject:
Quantum chemistry.
Atomic structure.
Molecular structure.
Atomic structure.
Molecular structure.
Quantum theory.
Solid state physics.
Format: Print Book
URL for this record:http://pi.lib.uchicago.edu/1001/cat/bib/6419453
Hidden Bibliographic Details
Other authors / contributors:Matta, Chérif F.
Boyd, Russell J.
ISBN:9783527307487
3527307486 : £115.00
Notes:Includes bibliographical references and index.
Table of Contents:
  • Foreword
  • Preface
  • List of Abbreviations
  • Appearing in this Volume
  • List of Contributors
  • 1. An Introduction to the Quantum Theory of Atoms in Molecules
  • 1.1. Introduction
  • 1.2. The Topology of the Electron Density
  • 1.3. The Topology of the Electron Density Dictates the Form of Atoms in Molecules
  • 1.4. The Bond and Virial Paths, and the Molecular and Virial Graphs
  • 1.5. The Atomic Partitioning of Molecular Properties
  • 1.6. The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule
  • 1.7. Bond Properties
  • 1.8. Atomic Properties
  • 1.9. "Practical" Uses and Utility of QTAIM Bond and Atomic Properties
  • 1.10. Steps of a Typical QTAIM Calculation
  • References
  • Part 1. Advances in Theory
  • 2. The Lagrangian Approach to Chemistry
  • 2.1. Introduction
  • 2.2. The Lagrangian Approach
  • 2.3. The Action Principle in Quantum Mechanics
  • 2.4. From Schr??dinger to Schwinger
  • 2.5. Molecular Structure and Structural Stability
  • 2.6. Reections and the Future
  • References
  • 3. Atomic Response Properties
  • 3.1. Introduction
  • 3.2. Apparent Origin-dependence of Some Atomic Response Properties
  • 3.3. Bond Contributions to "Null" Molecular Properties
  • 3.4. Bond Contributions to Atomic Charges in Neutral Molecules
  • 3.5. Atomic Contributions to Electric Dipole Moments of Neutral Molecules
  • 3.6. Atomic Contributions to Electric Polarizabilities
  • 3.7. Atomic Contributions to Vibrational Infrared Absorption Intensities
  • 3.8. Atomic Nuclear Virial Energies
  • 3.9. Atomic Contributions to Induced Electronic Magnetic Dipole Moments
  • 3.10. Atomic Contributions to Magnetizabilities of Closed-Shell Molecules
  • References
  • 4. QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship Between Molecular Structure and Electronic Charge Flow
  • 4.1. Introduction
  • 4.2. Background to the Problem
  • 4.3. Methodology
  • 4.4. Speci.c Examples of the Use of AIM2000 Software to Analyze Raman Intensities
  • 4.5. Patterns in I? That Are Discovered Through QTAIM
  • 4.6. Patterns in qa/qr CH That Apply Across Di.erent Structures, Conformations, Molecular Types: What is Transferable?
  • 4.7. What Can We Deduce From Simple Inspection of delta;alpha;/delta;r CH and delta;alpha;/delta;r CC From Gaussian?
  • 4.8. Conclusion
  • References
  • 5. Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence
  • 5.1. Introduction
  • 5.2. Theoretical Background
  • 5.3. Details of Calculations
  • 5.4. Results and Discussion
  • 5.5. Conclusion
  • References
  • 6. The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models
  • 6.1. Introduction
  • 6.2. Why ELF and What is ELF?
  • 6.3. Concepts from the ELF Topology
  • 6.4. VSEPR Electron Domains and the Volume of E
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