Strategies and Applications in Quantum Chemistry

Prefaces. Quantum Chemistry: The New Frontiers; J. Tomasi. Theory of orbital optimization in SCF and MCSCF calculations; C. Chavy, et al. A coupled MCSCF- perturbation Treatment of Electronic Spectra; P. Parisel, Y. Ellinger. Reduced Density Matrix Versus Wave Function: Recent Developments; C. Valdemoro. The Real Generators of the Unitary Group; P. Cassam-Chenaï. Convergence of Expansions in a Gaussian Basis; W. Kutzelnigg. Quantum Chemistry in Front of Symmetry Breakings; J.P. Malrieu, J.P. Daudey. Molecular Orbital Electronegativity as Electron Chemical Potential in Semi-empirical SCF Schemes; G. Del Re. Quantum Chemistry Computations in Momentum Space; M. Defranceschi, et al. Core-Valence Separation in the Study of Atomic Clusters; O. Salvetti. Core-Hole States and the Koopmans Theorem; C. Amovilli, R. McWeeny. An application of the half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems; Y.G. Smeyers, et al. FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields; J.M. André, et al. Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: A Search for Alternative Approaches; G.P. Arrighini, C. Guidotti. How Much Correlation Can we Expect to Account for in Density Functional Calculations? Case Studies of Electrostatic Properties of Small Molecules; J. Weber, et al. Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques; R. Carbo, E. Besalù. Applications to Physical Phenomena. Vibrational Modulation Effects on EPR Spectra; V. Barone, et al. Ab Initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem; M. Tadjeddine, J.P.Flament. Coupled Hartree&endash;Fock Approach to Electric Hyperpolarizability tensors in benzene; P. Lazzeretti, et al. Second Order Static Hyperpolarizabilities of Insaturated Polymers; D. Hammoutene, et al. An Ab-initio Study of the Magnetic Properties of the Isoelectronic Series BeH-, BH, CH+ and MgH+, AlH, SiH+; M. Nait Achour, et al. CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1&Sgr;, A1&Pgr; and 1&Dgr; states; G. de Brouckere. Theoretical Treatment of State-selective Charge-Transfer Processes: N5+ + He as a Case Study; M.C. Bacchus-Montabonnel. An Ab-initio Study of the Lowest 1,3&Sgr;+ States of BH. Quasi-Diabatic Curves and Vibronic Couplings; M. Persico, et al. Magnesium Photoionization: A K-Matrix Calculation with GTO Bases; R. Moccia, P. Spizzo. Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach; F. Momicchioli, et al. C3H2: A Puzzling Interstellar Molecule; F. Pauzat, D. Talbi. An Ab Initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-Dissociated Anion; Y. Tao. From Cluster to Infinite Solid: A Quantum Study of the Electronic Properties of MoO3; A. Rahmouni, C. Barbier. Ab-initio Calculations on Muonium Adducts of Fullerenes; T.A. Claxton. List of Authors. Subject Index.