Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen)

Another eagerly awaited volume in this highly acclaimed series. Content: Contents; Contributors; 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 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 Sol. Abstract: Another eagerly awaited volume in this highly acclaimed series Content: Contents Pages v-viii Contributors Pages ix-x Preface Page xi Jeppe Olsen, Hans Jørgen Aagaard Jensen Jan Linderberg, Scientist, Teacher, Friend Pages xiii-xix Yngve Öhrn Poul Jørgensen and His Science Pages xxi-xxix Jens Oddershede Multi-Photon Absorption of Molecules Review Article Pages 1-21 Peter Cronstrand, Yi Luo, Hans Ågren Two-Bond Spin–Spin Coupling Constants ( 2 h J X Y ) Across X H Y Hydrogen Bonds: Some Fundamental Questions Review Article Pages 23-35 Janet E. Del Bene, José Elguero Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) Review Article Pages 37-60 Christof Hättig Angular Symmetry and Hylleraas Coordinates in Four-Body Problems Review Article Pages 61-75 Frank E. Harris The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations Review Article Pages 77-90 Chris E. Mohn, David J.D. Wilson, Ola B. Lutnæs, Trygve Helgaker, Kenneth Ruud Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study) Review Article Pages 91-124 K.J. Jalkanen, V. Würtz Jürgensen, I.M. Degtyarenko A Theoretical Model to Calculate Fundamental Physical Parameters for Molecule–Particle Interactions Review Article Pages 125-142 Allan Gross, Kurt V. Mikkelsen Birefringences: A Challenge for Both Theory and Experiment Review Article Pages 143-184 Antonio Rizzo, Sonia Coriani The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism Review Article Pages 185-212 Magdalena Pecul, Kenneth Ruud Response of a Molecule to Adding or Removing an Electron Review Article Pages 213-233 Jack Simons A Non-Iterative Numerical Solver of Poisson and Helmholtz Equations Using High-Order Finite-Element Functions Review Article Pages 235-247 Raphael J.F. Berger, Dage Sundholm Some Trends in Relativistic and Electron Correlation Effects in Electric Properties of Small Molecules Review Article Pages 249-269 M. Urban, V. Kellö Restricted Density Functional Response Theory for Open-Shell Systems Review Article Pages 271-288 Zilvinas Rinkevicius, Lyudmyla Telyatnyk, Olav Vahtras The Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP) Review Article Pages 289-313 Danny L. Yeager Subject Index Pages 315-319 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. Presents surveys of developments in quantum chemistry, a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. This volume contains many topics on the use of quantum mechanical methods to calculate molecular properties including response properties.