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.
• Φυσική περιγραφή: 1 online resource (xiv, 461 pages) : illustrations.
• Βιβλιογραφία: Includes bibliographical references and index.
• ISBN: 0306469308; 9780306469305

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.