Advances in Quantum Chemistry
- Per-Olov Lowden, Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.
- Michael Zerner, Quantum Theory Project, University of Florida, Gainesville, U.S.A.
- John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA
- Erkki Brandas, Uppsala University, Sweden
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 and Volume 39 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.
Researchers in quantum chemistry, applied mathematics, biology and physics; universities and industrial research and development groups working on biological molecules and new materials, such as semiconductor chips, polymers, and alloys.
- Published: July 2001
- Imprint: ACADEMIC PRESS
- ISBN: 978-0-12-034840-4
ntum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome."
--PROCEEDINGS OF THE PHYSICAL SOCIETY
"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article, the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it."
--THE ROYAL INSTITUTE OF CHEMISTRY
Table of ContentsSymbols in Science (Roy McWeeny).
Some Mathematical Problems in the Description of Dissociating Molecules (Brian Sutcliffe).
Recent Applications of Spin-Coupled Valence Bond Theory to Charge Transfer Collisions (D.L. Cooper et al.).
AB Initio Program for Treatment of Related Systems. Transferable Quantities of Localized Molecular Orbitals (C. Kozmutza et al.).Thiouracils: Structures, Tautomerism, Interaction with Water, and Functioning in RNA and Modified DNA Base Pairs (E.S. Kryachko, Minh Tho Nguyen).
Towards a Rigged Born-Oppenheimer Electronic Theory of Chemical Processes (O. Tapia).
Was H-2 Observed in Solid H2? A Theoretical Answer(H.U. Suter et al.).
D Parameter of the Morse Potential as a New Bond Index for Estimating Bond Breaking Energy in A Molecule (E.S. Apostolova).
Effects of Halogen Substituents on the Conformations of Vinyl Alcohol and Vinyl Thiol: A Theoretical Study (Y. Girard, P. Chaquin).
Localization of Energy Exchanges in Field-Assisted Double-Barrier Resonant Tunneling (C. Perez del Valle et al.).
Spin Uncoupling in Chemical Reactions (B.F. Minaev, H. Ågren).
Assignment and Convergence of IR Spectra for a Sequence of Polypyridine Oligomers (P. Cronstrand, H. Ågren).
D-Wave Bipolaronic Condensate with Short Range Repulsive Electronic Correlations in an Extended Hubbard Model of High Tc Cuprate Superconductors(L.J. Dunne, E.J. Brändas).
Orthogonalization of Vectors and Its Relation to Cognitive Phenomena (V. Srivastava).
Binding in Clusters with Closed-Subshell Atoms (Alkaline-Earth Elements)(I.G. Kaplan et al.).
Reproduction of Metal-Cluster Magic Numbers Using a q-Deformed, 3-Dimensional, Harmonic Oscillator Model(A. Kuleff et al.).
Reaction Dynamics of Metallic Clusters Colliding with Atoms (Ulf Saalmann).
Finite Element Three-Body Studies of Bound and Resonant States in Atoms and Molecules (T. Alferova et al.).
A Computer Simulation of the Ring Puckering and Oxygen Wagging Dynamics in the S0 State of Cyclobutanone (D.C. Moule et al.).
Finite-Difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields (M.V. Ivanov, P. Schmelcher).