Hernandez-Laguna A., Maruani J. (ed.) Quantum Systems in Chemistry and Physics. Volume 1. Basic Problems and Model Systems

Kluwer Academic Publishers, 2002. - 422 p.
Progress in Theoretical Chemistry and Physics is made at different rates in these various research fields. The aim of this book series is to provide timely and in-depth coverage of selected topics and broad-ranging yet detailed analysis of contemporary theories and their applications. The series will be of primary interest to those whose research is directly concerned with the development and application of theoretical approaches in the chemical sciences. It will provide up-to-date reports on theoretical methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or
cluster physicist, and the biochemist or molecular biologist who wish to employ techniques developed in theoretical, mathematical or computational chemistry in their research programmes. It is also intended to provide the graduate student with a readily accessible documentation on various branches of theoretical chemistry, physical chemistry and chemical physics.Contents

Part I. Density Matrices and Density Functionals

Three-body correlation effects in third-order reduced density matrices
C. Valdemoro, L.M. Tel and E. Pérez-RomeroPart II. Electron Correlation Effects

Many-particle Sturmians applied to molecules
J. Avery and S. SauerTreatment of electron correlation in localized representation
C. Kozmutza, E. Kapuy and L. UdvardiComparing (SC)²-CAS-SDCI and externally corrected CCSD methods
G. Peris, J.-P. Malrieu and J. PlanellesThe size-consistent self-consistent SDCI method for excited states and ionization potentials
J. Pitarch-Ruiz, J. Sánchez-Marín, I. Nebot-Gil, N. Ben Amor and D. MaynauAb initio summation over states/SCI for static and dynamic first hyperpolarizabilities of small molecules
M. Spassova, V.Monev, I. Kanev, B. Champagne, D.H. Mosley and J.-M. AndréCorrelation energies for diatomic molecules: a re-evaluation of the empirical estimates for the N₂, CO, BF and NO⁺ systems
H.M. Quiney, D. Moncrieff and S. WilsonInfluence of electron correlation on the electronic structure of Superconducting Y-ceramics
I.G. Kaplan, J. Hernández-Cóbos and J. SoullardPart III. Relativistic Formulations

Energies and other properties of heavy atoms and molecules
U. Kaldor and E. EliavVariational principle in the Dirac theory: theorems, examples and counterexamples
J. Karwowski, G. Pestka and M. StankePerspectives in relativistic Thomas-Fermi calculations for atomic systems
I. Porras and A. MoyaExpectation values for ground-state atoms from a modified Thomas-Fermi-Dirac approach
A. Moya and I. PorrasCorrelated effective single-particle theory: relativistic optimized-potential method
E. Engel and A. Facco-BonettiAb-initio ZORA calculations
S. Faas, JG. Snijders and J.H. van LentheRelativistic oscillator strengths for excited-state transitions in halogen atoms. Regularities
C. Lavín, A.M. Velasco and I. MartínExtension of the relativistic quantum defect orbital method to the treatment of many-valence electron atoms. Atomic transitions in Ar II
I. Martín, A.M. Velasco and C. LavínPart IV. Valence Theory

Hyperspherical harmonics as atomic and molecular orbitals in momentum space
V. Aquilanti, S. Cavalli, C. Coletti, D. Di Domenico and G. GrossiAn overview of the CASVB approach to modern valence bond calculations
T. Thorsteinsson and D.L. CooperModern valence-bond description of the mechanisms of six-electron pericyclic reactions
P.B. Karadakov, D.L. Cooper, T. Thorsteinsson and J. GerrattA topological study of electron transfer and three-electron bond
X. Krokidis and A. SevinBSSE-free MCSCF method for strong hydrogen bonds: investigation of H₂O-HCl and NH₃-HCl complexes
A. Famulari, M. Sironi and M. RaimondiPart V. Nuclear Motion

Non-adiabatic molecular Hamiltonian. Canonical transformation coupling electronic and vibrational motions
I. Hubac, P. Babinec, M. Polásek, J. Urban, P. Mach, J. Másik and J. Leszczyn'skiThe effect of pseudopotential on the torsional energy levels of hydrogen peroxide and deuterium peroxide
M.L. Senent and Y.G. SmeyersContents of Volume 2
Combined Index to Volumes 1 and 2