عنوان

Computational methods in lanthanide and actinide chemistry

شماره استاندارد

electronic

عنوان اصلي

Computational methods in lanthanide and actinide chemistry

محل نشرو پخش و غیره

Chichester, West Sussex, UK

نام ناشر، پخش کننده و غيره

Wiley

تاریخ نشرو بخش و غیره

2015

نام خاص و کميت اثر

xviii, 458 pages : illustrations )some color( ; 26 cm

متن يادداشت

Includes bibliographical references and index

متن يادداشت

edited by Michael Dolg, Institute for Theoretical Chemistry, University of Cologne, Germany

متن يادداشت

1. Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions / Donald R. Beck, Steven M. O'Malley and Lin Pan -- 2. Study of Actinides by Relativistic Coupled Cluster Methods / Ephraim Eliav and Uzi Kaldor -- 3. Relativistic All-Electron Approaches to the Study of f Element Chemistry / Trond Saue and Lucas Visscher -- 4. Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods / Hiroshi Tatewaki, Shigeyoshi Yamamoto and Hiroko Moriyama -- 5. The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements / Andrew Kerridge -- 6. Relativistic Pseudopotentials and Their Applications / Xiaoyan Cao and Anna Weigand -- 7. Error-Balanced Segmented Contracted Gaussian Basis Sets : A Concept and Its Extension to the Lanthanides / Florian Weigend -- 8. Gaussian Basis Sets for Lanthanide and Actinide Elements : Strategies for Their Development and Use / Kirk A. Peterson and Kenneth G. Dyall -- 9. 4f, 5d, 6s, and Impurity-Trapped Exciton States of Lanthanides in Solids / Zoila Barandiarعan and Luis Seijo -- 01. Judd-Ofelt Theory : The Golden )and the Only One( Theoretical Tool of f-Electron Spectroscopy / Lidia Smentek -- 11. Applied Computational Actinide Chemistry / Andrعe Severo Pereira Gomes, Florent Rعeal, Bernd Schimmelpfennig, Ulf Wahlgren and Valعerie Vallet -- 21. Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems / Jochen Autschbach, Niranjan Govind, Raymond Atta-Fynn, Eric J. Bylaska, John W. Weare and Wibe A. de Jong -- 31. Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes / Christos E. Kefalidis, Ludovic Castro, Ahmed Yahia, Lionel Perrin and Laurent Maron -- 41. Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes / Enrique R. Batista, Richard L. Martin and Ping Yang -- 51. The 23-Electron Principle : A New Magic Number / Pekka Pyykk o, Carine Clavaguعera and Jean-Pierre Dognon -- 61. Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium)III(-based Molecular Kondo System / Michael Dolg

عنصر شناسه ای

، Rare earth metals

عنصر شناسه ای

، Actinide elements

عنصر شناسه ای

، Chemistry, Inorganic

شماره رده

کد نقش

TI

عنصر شناسه اي

AU Dolg, Michael editor 1958-,