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

H.J.Å. Jensen (Eds.)978-0-12-034850-3

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

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Table of contents :
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 (2hJXY) Across XHY 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