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Computational Methods in Lanthanide and Actinide Chemistry

Editat de Michael Dolg
en Limba Engleză Hardback – 20 apr 2015
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: * Relativistic configuration interaction calculations for lanthanide and actinide anions * Study of actinides by relativistic coupled cluster methods * Relativistic all-electron approaches to the study of f- element chemistry * Relativistic pseudopotentials and their applications * Gaussian basis sets for lanthanide and actinide elements * Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
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Specificații

ISBN-13: 9781118688311
ISBN-10: 1118688317
Pagini: 480
Dimensiuni: 173 x 244 x 28 mm
Greutate: 0.91 kg
Editura: Wiley
Locul publicării:Chichester, United Kingdom

Public țintă

 Quantum chemists, computational chemists and theoretical chemists working in the field of lanthanide and actinide electronic structure calculations.
 Libraries and research institutions with research groups focused on actinide and lanthanide chemistry.
 Non–f–element computational chemists or experimentalists, seeking information about available methods for solving problems in lanthanide/actinide computational chemistry.

Descriere

The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory.