# Advances in Quantum Chemistry, Volume 48

## 1st Edition

### Jens Oddershede - Adventurer in Quantum Chemistry

**Serial Editors:**John Sabin

**Hardcover ISBN:**9780120348480

**eBook ISBN:**9780080953151

**Imprint:**Academic Press

**Published Date:**12th July 2005

**Page Count:**450

**View all volumes in this series:**Advances in Quantum Chemistry

## Table of Contents

Bonding in the perchlorate anion and radical (J. Linderberg).

Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3 (F. Pawłowski and Poul Jorgensen).

Density of states and transmission in molecular transport junctions (Z. Bihary, M.A. Ratner).

GW method for extended, periodic systems with a mixed slater-orbital/plane-wave basis and fourier transform techniques (H.J. Monkhorst).

Orientational effects in energy deposition by protons in water (R. Cabrera-Trujillo

*et al*.).Low-lying excited states of the hydrogen molecule in cylindrical harmonic confinement (J.M.H. Lo, M. Klobukowski).

Interplay of classical and quantum mechanics in the theory of charged-particle stopping (P. Sigmund).

Elliptic functions of the worst kind: non-linear quantization of the classical spherical pendulum (J.W. Perram, R. Smith).

Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes (R.H. Contreras

*et al*.).The dipole polarizability of F-in aqueous solution. A sequential Monte Carlo/Quantum Mechanics study (S. Canuto

*et al*.).

In search for the negative polarizabiliy states-the EF 1&Sgr;g1 state of hydrogen molecule (J. Komasa).

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*.).Calculations of dipole and quadrupole polarizability radial functions for LiH and HF: A comparison of different linear response methods (I. Paidarová, S.P.A. Sauer).

Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart Frame: the calculation of intensities with application to NH3 (S.N. Yurchenko, W. Thiel).

Dissociative low-energy electron attachment to the C-S bond of H3CSCH3 influenced by Coulomb Stabilization (M. Sobczyk

*et al*.).Dunham's formalism applied in reduction of spectral data of diatomic molecules and the development of computational spectrometry (J.F. Ogilvie, J. Oddershede).

Quantum-chemical calculations of radial functions for rotational and vibrational g factors, electric dipolar moment and adiabatic corrections to the potential energy for analysis of spectra of HeH+ (S.P.A. Sauer

*et al*.).From the orbital implementation of the kinetic theory to the polarization propagator method in the study of energy deposition problems (R. Cabrera-Trujillo

*et al*.).Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors (L. Visscher).

Spin-interactions and the non-relativistic limit of electrodynamics (Trond Saue).

Highly compact wave functions for two-electron systems (F.E. Harris, V.H. Smith, Jr.).

Excitation energies for transition metal atoms. A comparison between coupled cluster methods and second order perturbation theory (Juraj Raab, B.O. Roos).

A reinvestigation of Ramsey's theory of NMR coupling.

The rotational g Tensor of HF, H2O, NH3 and CH4: A comparison of correlated AbInitio methods (S.P.A. Sauer).

## 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.

## Details

- No. of pages:
- 450

- Language:
- English

- Copyright:
- © Academic Press 2005

- Published:
- 12th July 2005

- Imprint:
- Academic Press

- eBook ISBN:
- 9780080953151

## 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

## About the Serial Editors

### John Sabin Serial Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

### Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA