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, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area.
This volume is dedicated to Jens Oddershede, to celebrate his sixtieth birthday. As the title suggests he viewed quantum chemistry as an adventure and not a job. He is still an active participant in theoretical chemistry and presently among the most cited scientists at the University of Southern Denmark. He is perhaps best known for his success in developing the polarization propagator formalism and applying it to the calculation of various response properties of molecules.
The volume is made up of contributions from friends and collaborators, papers within the volume being sorted by when the contributor first published with Jens Oddershede rather than by subject matter.

Readership

Quantum chemists, physical chemists, physicists.

Table of Contents

1. Bonding in the perchlorate anion and radical (J. Linderberg).
2. Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3 (F. Pawłowski and Poul Jorgensen).
3. Density of states and transmission in molecular transport junctions (Z. Bihary, M.A. Ratner).
4. GW method for extended, periodic systems with a mixed slater-orbital/plane-wave basis and fourier transform techniques (H.J. Monkhorst).
5. Orientational effects in energy deposition by protons in water (R. Cabrera-Trujillo et al.).
6. Low-lying excited states of the hydrogen molecule in cylindrical harmonic confinement (J.M.H. Lo, M. Klobukowski).
7. Interplay of classical and quantum mechanics in the theory of charged-particle stopping (P. Sigmund).
8. Elliptic functions of the worst kind: non-linear quantization of the classical spherical pendulum (J.W. Perram, R. Smith).
9. Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes (R.H. Contreras et al.).
10. The dipole polarizability of F-in aqueous solution. A sequential Monte Carlo/Quantum Mechanics study (S. Canuto et al.).
11. In search for the negative polarizabiliy states-the EF 1&Sgr;g1 state of hydrogen molecule (J. Komasa).
12. On the usage of locally dense basis sets in the calculation of NMR indirect nuclear spin-spin coupling constants: vicinal fluorine-fluorine couplings (M. Sanchez et al.).
13. Calculations of dipole and quadrupole polarizability radial func

Details

No. of pages:
450
Language:
English
Copyright:
© 2005
Published:
Imprint:
Academic Press
Electronic ISBN:
9780080953151
Print ISBN:
9780120348480

Reviews

@qu: The target audience for this book is primarily quantum chemists and most of the articles in this volume assume prior familiarity with quantum chemical concepts and notation. Some among us will find this volume so useful that you will want to buy a personal desk copy. If you know what a polarization propagator is, then you might be in this group. If learning more about powerful tools for modeling molecular spectra and related response properties sounds interesting or useful to you, then you may wish to buy this volume." @source: J.AM. CHEM. SOC, Vol, 128, no.10, 2006, Paul W. Ayers, McMaster University