Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering /

• Άλλοι συγγραφείς: Ellinger, Y., Defranceschi, Mireille, 1955-
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: New York : Kluwer Academic Publishers, �2002.
• Σειρά: Topics in molecular organization and engineering ; v. 14.
• Θέματα: Quantum chemistry.; SCIENCE > Chemistry > Physical & Theoretical.; Electronic books.

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatmen...

Πίνακας περιεχομένων:

• Preliminaries; Table of Contents; Prefaces; Quantum Chemistry: The New Frontiers; Theory of Orbital Optimisation in SCF and MCSCF Calculations; A Coupled MCSCF-Perturbation Treatment for Electronic Spectra; Reduced Density Matrix versus Wave Function: Recent Developments; The Real Generators of the Unitary Group; Convergence of Expansions in a Gaussian Basis; Quantum Chemistry in Front of Symmetry-Breakings; Molecular Orbital Electronegativity as Electron Chemical Potential in; Quasicrystals and Momentum Space; Quantum Chemistry Computations in Momentum Space.
• Core-Valence Separation in the Study of Atomic ClustersCore-Hole States and the Koopmans Theorem; An Application of the Half-Projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triple exited States of Molecular Systems; FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields; Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a search for alternative approaches; How Much Correlation Can We Expect to Account for in Density Functional calculations? Case studies of Electrostatic Properties of Small Molecules.
• Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and programming techniquesApplications to Physical Phenomena; Vibrational Modulation Effects on EPR Spectra; Ab ... initio Calculations of Polarizabilities in Molecules: Some Proposals to; Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene; Second Order Static Hyperpolarizabilities of Insaturated Polymers; An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH-, BH, CH+ and MgH-, AIH, SiH+; CI Calculations of Miscellaneous Spectroscopic Observables.
• Theoretical Treatment of State-Selective Charge Transfer Processes. An Ab initio Study of the Lowest States of BH.; Magnesium Photoionization: a K-Matrix Calculation with GTO Bases; Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach; A Puzzling Interstellar Small Molecule; Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion; From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3; Ab initio Calculations on Muonium Adducts of Fullerenes; List of Authors; Subject Index.