- 巻冊次
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pt. 1 ISBN 9780120348398
内容説明
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 40 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.
目次
Density Matrices and Phase-Space Functions
Jens Peder Dahl
Correlation Corrected Hartree-Fock and Density Functional Computations on Periodic Polymers
Janos Ladik, Ferenc Bogar, and Vick Van Doren
Effective Potential of a Single Excited State Along the Adiabatic Path
A. Nagy
Gradient Corrections to the Kinetic-Energy Density Functional Stemming from a Regular Two-Component Relativistic Hamiltonian
P. Tz. Yotov, F. E. Zakhariev, Ya. I. Delchev, and J. Maruani
An Attempt to Release the Constrained Search Approach in the Density Functional Theory
Boris P. Zapol
Sturmian Expansions for Quantum Mechanical Many-Body Problems, and Hyperspherical Harmonics
Vincenzo Aquilanti and John Avery
The A+BC Reaction by the Hyperqantization Algorithm: the Symmetric Hyperspherical Parametrization for J > 0
Vincenzo Aquilanti, Simonetta Cavalli, Dario De Fazio, and Alessandro Volpi
Distributed Gaussian Basis Sets: Variationally Optimized S-Type Sets
V. N. Glushkov and Stephen Wilson
Similarities in the Rydberg Spectra of the Isovalent Radicals CH3 and SiH3
I. Martin, A. M. Velasco, and C. Lavin
Theoretical Study of Charge Transfer Mechanism in N4 + He Collisions at keV Energies
Y. S. Tergiman and M. C. Bacchus-Montabonnel
Intermediate Hamiltonian Fock-Space Coupled-Cluster Method
Arie Landau, Ephraim Eliav, and Uzi Kaldor
Full CI Solution of Perturbative Equations
Gian Luigi Bendazzoli and Stefano Evangelisti
On the Generalized Brillouin-Wigner Perturbation Theory and the Many-Body Problem
I. Hubac and Stephen Wilson
Multireference Brillouin-Wigner Methods for Many-Body Systems
I. Hubac, P. Mach, and Stephen Wilson
The Dirac Equation in the Algebraic Approximation VII: A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets
Harry M. Quiney, V. N. Glushkov, and Stephen Wilson
Relativistic Multireference Moller-Plesset Perturbation Theory Calculations for the Term Energies and Transition Probabilities of Ions in the Nitrogen Isoelectronic Sequence
Marius Jonas Vilkas and Yasuyuki Ishikawa
Reduced Density-Matrix Treatment of Spin-Spin Interaction Terms in Many-Electron Systems
R. L. Pavlov, A. I. Kuleff, P. Tz. Yotov, and J. Maruani
A Method of Combined Treatment for the Evaluation of Core Excitation Energies in Molecules Involving Heavy Atoms: Application to CrF6, MoF6, and WF6
J. Maruani, A. Khoudir, A. Kuleff, M. Tronc, G. Giorgi, and C. Bonnelle
Spectroscopic Constants of Pb and Eka-lead Compounds: Comparison of Different Approaches
Wenjian Liu, ChristophVan Wullen, Young Kyu Han, Yoon Jeong Choi, and Yoon Sup Lee
Floquet States and Operator Algebra
V. M. Leon, M. Martin, L. Sandoval, and A. Palma
Index
- 巻冊次
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pt. 2 ISBN 9780120348404
内容説明
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.
目次
Symbols 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. Agren).
Assignment and Convergence of IR Spectra for a Sequence of Polypyridine Oligomers (P. Cronstrand, H. Agren).
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. Brandas).
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).
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