Advances in Quantum Chemistry

Edited by

  • 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.
  • Erkki Brandas, Uppsala University, Sweden

Series Editor:

  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA

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.

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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.


Book information

  • Published: July 2001
  • ISBN: 978-0-12-034839-8


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."

"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."

Table of Contents

Density Matrices and Phase-Space FunctionsJens Peder DahlCorrelation Corrected Hartree-Fock and Density Functional Computations on Periodic PolymersJanos Ladik, Ferenc Bogar, and Vick Van DorenEffective Potential of a Single Excited State Along the Adiabatic PathÁ. NagyGradient Corrections to the Kinetic-Energy Density Functional Stemming from a Regular Two-Component Relativistic HamiltonianP. Tz. Yotov, F. E. Zakhariev, Ya. I. Delchev, and J. MaruaniAn Attempt to Release the Constrained Search Approach in the Density Functional TheoryBoris P. ZapolSturmian Expansions for Quantum Mechanical Many-Body Problems, and Hyperspherical HarmonicsVincenzo Aquilanti and John AveryThe A+BC Reaction by the Hyperqantization Algorithm: the Symmetric Hyperspherical Parametrization for J > 0Vincenzo Aquilanti, Simonetta Cavalli, Dario De Fazio, and Alessandro VolpiDistributed Gaussian Basis Sets: Variationally Optimized S-Type SetsV. N. Glushkov and Stephen WilsonSimilarities in the Rydberg Spectra of the Isovalent Radicals CH3 and SiH3I. Martín, A. M. Velasco, and C. LavínTheoretical Study of Charge Transfer Mechanism in N4 + He Collisions at keV EnergiesY. S. Tergiman and M. C. Bacchus-MontabonnelIntermediate Hamiltonian Fock-Space Coupled-Cluster MethodArie Landau, Ephraim Eliav, and Uzi KaldorFull CI Solution of Perturbative EquationsGian Luigi Bendazzoli and Stefano EvangelistiOn the Generalized Brillouin-Wigner Perturbation Theory and the Many-Body ProblemI. Hubac and Stephen WilsonMultireference Brillouin-Wigner Methods for Many-Body SystemsI. Hubac, P. Mach, and Stephen WilsonThe Dirac Equation in the Algebraic Approximation VII: A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis SetsHarry M. Quiney, V. N. Glushkov, and Stephen WilsonRelativistic Multireference Møller-Plesset Perturbation Theory Calculations for the Term Energies and Transition Probabilities of Ions in the Nitrogen Isoelectronic SequenceMarius Jonas Vilkas and Yasuyuki IshikawaReduced Density-Matrix Treatment of Spin-Spin Interaction Terms in Many-Electron SystemsR. L. Pavlov, A. I. Kuleff, P. Tz. Yotov, and J. MaruaniA Method of Combined Treatment for the Evaluation of Core Excitation Energies in Molecules Involving Heavy Atoms: Application to CrF6, MoF6, and WF6J. Maruani, A. Khoudir, A. Kuleff, M. Tronc, G. Giorgi, and C. BonnelleSpectroscopic Constants of Pb and Eka-lead Compounds: Comparison of Different ApproachesWenjian Liu, ChristophVan Wüllen, Young Kyu Han, Yoon Jeong Choi, and Yoon Sup LeeFloquet States and Operator AlgebraV. M. León, M. Martín, L. Sandoval, and A. PalmaIndex