Computational Methods in Lanthanide and Actinide Chemistry

Computational Methods in Lanthanide and Actinide Chemistry

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LF/723029/R
Английский
Dolg
Michael
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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 Chemistrysummarizes 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 anionsStudy of actinides by relativistic coupled cluster methodsRelativistic all-electron approaches to the study of f- element chemistryRelativistic pseudopotentials and their applicationsGaussian basis sets for lanthanide and actinide elementsApplied computational actinide chemistryThis 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.
LF/723029/R

Характеристики

ФИО Автора
Dolg
Michael
Язык
Английский
ISBN
9781271271283
Дата выхода
2015

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Computational Methods in Lanthanide and Actinide Chemistry

The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from ope...

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