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:
    non sort: The
    title: Reaction Path in Chemistry: Current Approaches and Perspectives
  name:
    name part: Heidrich, Dietmar.
    role:
      role term: creator
  name:
    name part: SpringerLink (Online service)
  type of resource: text
  genre: Electronic books.
  origin info:
    place:
      place term: ne
    date issued: 1995
    issuance: monographic
  language:
    language term: eng
  physical description:
    reformatting quality: access
    form: remote
    extent: 1 online resource (x, 299 pages)
  abstract: The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences.
  note: edited by Dietmar Heidrich.
  note: Electronic resource.
  subject:
    topic: Chemistry
  subject:
    topic: Physical organic chemistry
  subject:
    topic: Chemistry
  subject:
    topic: Physical organic chemistry
  classification: QD450-882
  classification: 541
  related item:
    title info:
      title: Understanding chemical reactivity ; 16
  identifier: 9789401585392 (electronic bk.)
  identifier: 9401585393 (electronic bk.)
  identifier: 9789048145867
  identifier: 9048145864
  identifier: 9401585393
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: AU@
    record creation date: 130220
    record change date: 20260420195913.7
    record identifier: in00003565260
    language of cataloging:
      language term: eng