Advances in Quantum Chemistry: Response Theory and Molecular Properties Volume 50

ISBN-13: 9780120348503 / Angielski / Twarda / 2005 / 319 str.

John R. Sabin; Erkki Brandas; Hans Jorgen Aa Jensen

Opis

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.

Spis treści

Preface.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. 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).