Advances in Quantum Chemistry

Content:
Bonding in the Perchlorate Anion and Radical Original Research Article
Pages 1-8
Jan Linderberg

Cauchy Moments of Ne, Ar, and Kr Atoms Calculated Using the Approximate Coupled Cluster Triples Model CC3 Original Research Article
Pages 9-21
Filip Pawłowski, Poul Jørgensen, Christof Hättig

Density of States and Transmission in Molecular Transport Junctions Original Research Article
Pages 23-34
Zsolt Bihary, Mark A. Ratner

GW Method for Extended, Periodic Systems with a Mixed Slater-Orbital/Plane-Wave Basis and Fourier Transform Techniques Original Research Article
Pages 35-45
Hendrik J. Monkhorst

Orientational Effects in Energy Deposition by Protons in Water Original Research Article
Pages 47-57
Remigio Cabrera-Trujillo, John R. Sabin, Erik Deumens, Yngve Öhrn

Low-Lying Excited States of the Hydrogen Molecule in Cylindrical Harmonic Confinement Original Research Article
Pages 59-89
John M.H. Lo, Mariusz Klobukowski, Geerd H.F. Diercksen

Interplay of Classical and Quantum Mechanics in the Theory of Charged-Particle Stopping Original Research Article
Pages 91-110
Peter Sigmund

Elliptic Functions of the Worst Kind: Non-linear Quantisation of the Classical Spherical Pendulum Original Research Article
Pages 111-125
John W. Perram, Edgar R. Smith

Theoretical NMR ⁿJ(¹³C,¹³C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes Original Research Article
Pages 127-139
Rubén H. Contreras, Juan E. Peralta, Verónica Barone, Gustavo E. Scuseria

The Dipole Polarizability of F⁻ in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study Original Research Article
Pages 141-150
Sylvio Canuto, Kaline Coutinho, Prasanta K. Mukherjee

In Search for the Negative Polarizability States – the State of Hydrogen Molecule Original Research Article
Pages 151-159
Jacek Komasa

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings Original Research Article
Pages 161-183
Marina Sanchez, Patricio F. Provasi, Gustavo A. Aucar, Stephan P.A. Sauer

Calculations of Dipole and Quadrupole Polarizability Radial Functions for LiH and HF: A Comparison of Different Linear Response Methods Original Research Article
Pages 185-208
Ivana Paidarová, Stephan P.A. Sauer

Rotation–Vibration Motion of Pyramidal XY₃ Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH₃ Original Research Article
Pages 209-238
Sergei N. Yurchenko, Walter Thiel, Miguel Carvajal, Hai Lin, Per Jensen

Dissociative Low-Energy Electron Attachment to the C–S Bond of H₃CSCH₃ Influenced by Coulomb Stabilization Original Research Article
Pages 239-251
Monika Sobczyk, Piotr Skurski, Jack Simons

Dunham's Formalism Applied in Reduction of Spectral Data of Diatomic Molecules and the Development of Computational Spectrometry Original Research Article
Pages 253-317
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⁺ Original Research Article
Pages 319-334
Stephan P.A. Sauer, Hans Jørgen Aa. Jensen, John F. Ogilvie

From the Orbital Implementation of the Kinetic Theory to the Polarization Propagator Method in the Study of Energy Deposition Problems Original Research Article
Pages 335-367
R. Cabrera-Trujillo, S.A. Cruz, J. Soullard

Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors Original Research Article
Pages 369-381
Lucas Visscher

Spin-Interactions and the Non-relativistic Limit of Electrodynamics Original Research Article
Pages 383-405
Trond Saue

Highly Compact Wavefunctions for Two-Electron Systems Original Research Article
Pages 407-419
Frank E. Harris, Vedene H. Smith, Jr.

Excitation Energies for Transition Metal Atoms – A Comparison between Coupled Cluster Methods and Second-Order Perturbation Theory Original Research Article
Pages 421-433
Juraj Raab, Björn O. Roos

A Reinvestigation of Ramsey's Theory of NMR Coupling Original Research Article
Pages 434-467
S. Ajith Perera, Rodney J. Bartlett

The Rotational g Tensor of HF, H₂O, NH₃, and CH₄: A Comparison of Correlated Ab Initio Methods Original Research Article
Pages 469-490
Stephan P.A. Sauer

Contents
Pages v-xi

Contributors
Pages xiii-xv

Jens Oddershede – Adventurer in Quantum Chemistry Original Research Article
Pages xvii-xix
Lene B. Oddershede, John R. Sabin

Subject Index
Pages 491-499