Response theory and molecular properties : a tribute to Jan Linderberg and Poul Jørgensen
Author(s)
Bibliographic Information
Response theory and molecular properties : a tribute to Jan Linderberg and Poul Jørgensen
(Advances in quantum chemistry / edited by Per-Olov Löwdin, v. 50)
Elsevier, c2005
Available at 7 libraries
  Aomori
  Iwate
  Miyagi
  Akita
  Yamagata
  Fukushima
  Ibaraki
  Tochigi
  Gunma
  Saitama
  Chiba
  Tokyo
  Kanagawa
  Niigata
  Toyama
  Ishikawa
  Fukui
  Yamanashi
  Nagano
  Gifu
  Shizuoka
  Aichi
  Mie
  Shiga
  Kyoto
  Osaka
  Hyogo
  Nara
  Wakayama
  Tottori
  Shimane
  Okayama
  Hiroshima
  Yamaguchi
  Tokushima
  Kagawa
  Ehime
  Kochi
  Fukuoka
  Saga
  Nagasaki
  Kumamoto
  Oita
  Miyazaki
  Kagoshima
  Okinawa
  Korea
  China
  Thailand
  United Kingdom
  Germany
  Switzerland
  France
  Belgium
  Netherlands
  Sweden
  Norway
  United States of America
-
National Institutes of Natural Sciences Okazaki Library and Information Center図
431.19/Ad/509108892421
Description and Table of Contents
Description
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
Preface.Jan Linderberg, Scientist, Teacher, Friend. Poul Jorgensen and his science. Multi-photon absorption of molecules.Two-bond spin-spin coupling constants (2hJX-Y) across X-H-Y hydrogen bonds: Some fundamental. 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).
by "Nielsen BookData"