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 treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling. 

 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.