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: Response theory and molecular properties
    sub title: a tribute to Jan Linderberg and Poul Jørgensen
  name:
    name part: Linderberg, Jan.
  name:
    name part: Jørgensen, Poul
    name part: 1944-
  name:
    name part: Sabin, John R.
  name:
    name part: Brändas, Erkki.
  name:
    name part: Jensen, Hans Jørgen Aa.
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: conference publication
  genre: festschrift
  genre: Electronic books.
  genre: Congress
  genre: proceedings (reports)
  genre: Festschriften
  genre: Conference papers and proceedings
  genre: Conference papers and proceedings.
  genre: Festschriften.
  genre: Actes de congrès.
  origin info:
    place:
      place term: ne
    place:
      place term: Amsterdam
    place:
      place term: Boston
    publisher: Elsevier Academic Press
    date issued: ©2005
    date issued: 2005
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xxix, 319 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. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
  table of contents: Jan Linderberg, Scientist, Teacher, Friend -- Poul Jørgensen and His Science -- Multi-Photon Absorption of Molecules -- Two-Bond Spin-Spin Coupling Constants (2hJX-Y) Across X-H-Y Hydrogen Bonds: Some Fundamental Questions -- Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) -- Angular Symmetry and Hylleraas Coordinates in Four-Body Problems -- The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations -- Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study) -- A Theoretical Model to Calculate Fundamental Physical Parameters for Molecule-Particle Interactions -- Birefringences: A Challenge for Both Theory and Experiment -- The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism -- Response of a Molecule to Adding or Removing an Electron -- A Non-Iterative Numerical Solver of Poisson and Helmholtz Equations Using High-Order Finite-Element Functions -- Some Trends in Relativistic and Electron Correlation Effects in Electric Properties of Small Molecules -- Restricted Density Functional Response Theory for Open-Shell Systems -- The Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP).
  note: editors, John R. Sabin, Erkki Bran̈das ; guest editor, Hans Jørgen Aa. Jensen.
  note: Papers presented at a conference held May 5-8, 2004 at Sandbjerg Estate, Denmark.
  note: Includes bibliographical references and index.
  subject:
    topic: Quantum chemistry
    genre: Congresses
  subject:
    topic: Chimie quantique
    genre: Congrès
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Physical & Theoretical
  subject:
    topic: Quantum chemistry
  subject:
    topic: Response theory
  subject:
    topic: Molecular properties
  classification: QD462.A1 R47 2005eb
  classification: 541/.28
  related item:
    title info:
      title: Response theory and molecular properties
    origin info:
      publisher: Amsterdam ; Boston : Elsevier Academic Press, ©2005
    identifier: (OCoLC)63702392
  related item:
    title info:
      title: Advances in quantum chemistry ; v. 50
  identifier: 0080461719
  identifier: 9780080461717
  identifier: 0120348500
  identifier: 9780120348503
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: N$T
    record creation date: 070105
    record change date: 20260326145024.0
    record identifier: in00005730282
    language of cataloging:
      language term: eng