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...

Ausführliche Beschreibung

Bibliographische Detailangaben

Weitere Verfasser:	Ellinger, Y. (HerausgeberIn), Defranceschi, M. (HerausgeberIn)
Format:	Elektronisch E-Book
Sprache:	English
Veröffentlicht:	Dordrecht Springer Netherlands 2002
Schriftenreihe:	Topics in Molecular Organization and Engineering 14
Schlagworte:	Chemistry Physical Chemistry Computer Applications in Chemistry Atomic, Molecular, Optical and Plasma Physics Characterization and Evaluation of Materials Chemoinformatics Physical chemistry Atoms Physics Materials science Quantenchemie
Online-Zugang:	UBT01 Volltext
Zusammenfassung:	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
Beschreibung:	1 Online-Ressource (XIV, 463 p. 3 illus)
ISBN:	9780306469305
DOI:	10.1007/0-306-46930-8