rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Advances in quantum chemistry
    part number: Vol. 51
  name:
    name part: Sabin, John R.
  name:
    name part: Brändas, Erkki.
  name:
    name part: Löwdin, Per-Olov
    name part: 1916-2000
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: ne
    place:
      place term: Amsterdam
    publisher: Academic Press
    date issued: 2006
    edition: 1st ed.
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (x, 322 pages) : illustrations.
  abstract: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Pad & eacute; transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. * Publishes articles, invited reviews and proceedings of major international conferences and workshops * Compiled by the leading international researchers in quantum and theoretical chemistry * Highlights the important, interdisciplinary developments.
  table of contents: Cover; Copyright page; Contents; Contributors; Preface; Chapter 1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods; 1. Introduction; 2. Practical ways of improving coupled-cluster methods employing singly and doubly excited clusters via extended coupled-cluster theory; 3. Non-iterative corrections to extended coupled-cluster energies: Generalized method of moments of coupled-cluster equations
  table of contents: 4. Virtual exactness of exponential wave function expansions employing generalized one- and two-body cluster operators in electronic structure theoryAcknowledgements; References; Chapter 2. Angular Momentum Diagrams; 1. Introduction; 2. The essentials of SU(2); 3. Diagrams; 4. Basic rules for angular momentum diagrams; 5. Irreducible closed diagrams; 6. Concluding remarks; Acknowledgement; Appendix: Summary of the graphical rules; References; Chapter 3. Chemical Graph Theory-The Mathematical Connection; 1. Prologue; 2. Introduction; 3. The first case study: Graph energy
  table of contents: 4. The second case study: Connectivity (Randic) index5. More examples; 6. Concluding remarks; Acknowledgement; References; Chapter 4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives; 1. Introduction; 2. Two approaches to electronegativity redistribution; 3. Principle of electronegativity relaxation; 4. Numerical examples; 5. Chemical applications of atomic charges; 6. Conclusions; References; Chapter 5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy; 1. Introduction
  table of contents: 2. Challenges with quantification of time signals from MRS3. The quantum-mechanical concept of resonances in scattering and spectroscopy; 4. Resonance profiles; 5. The role of quantum mechanics in signal processing; 6. Suitability of the fast Padé transform for signal processing; 7. Fast Padé transforms inside and outside the unit circle; 8. Results; 9. Discussion; 10. Conclusion; Acknowledgements; References; Chapter 6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Moleculesand Reactive Systems; 1. Introduction; 2. Summary of basic relations
  table of contents: 3. Electronic and nuclear sensitivities in geometric representations4. Minimum-energy coordinates in compliance formalism; 5. Compliant indices of atoms-in-molecules; 6. Atomic resolution-A reappraisal; 7. Collective charge displacements and mapping relations; 8. Concepts for reacting molecules; 9. Conclusion; References; Subject index
  note: editors, John R. Sabin, Erkki Brändas ; founding editor, Per-Olov Löwdin.
  note: Includes bibliographical references and index.
  note: English.
  subject:
    topic: Quantum chemistry
  subject:
    topic: Chimie quantique
  subject:
    topic: Quantum chemistry
  classification: QD462 .A38 2006eb
  classification: 541/.28
  related item:
    title info:
      title: Advances in quantum chemistry ; v. 51
  identifier: 0120348519
  identifier: 9780120348510
  identifier: 9780080467399
  identifier: 0080467393
  identifier: 1280746815
  identifier: 9781280746819
  identifier: 9786610746811
  identifier: 6610746818
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: E7B
    record creation date: 080905
    record change date: 20260326183034.0
    record identifier: in00005745453
    language of cataloging:
      language term: eng