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 open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the...
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| Format: | Electronic eBook |
| Language: | English |
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Chichester, West Sussex, UK :
Wiley,
2015.
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| Subjects: | |
| Online Access: | CONNECT |
MARC
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| 100 | 1 | |a Dolg, Michael, |d 1958- | |
| 245 | 1 | 0 | |a Computational methods in lanthanide and actinide chemistry / |c Michael Dolg. |
| 264 | 1 | |a Chichester, West Sussex, UK : |b Wiley, |c 2015. | |
| 300 | |a 1 online resource | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 500 | |a Wiley EBA |5 TMurS | ||
| 504 | |a Includes bibliographical references and index. | ||
| 588 | 0 | |a Print version record and CIP data provided by publisher. | |
| 505 | 0 | |6 880-01 |a 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 Barandiarán and Luis Seijo -- 10. Judd-Ofelt Theory : The Golden (and the Only One) Theoretical Tool of f-Electron Spectroscopy / Lidia Smentek -- 11. Applied Computational Actinide Chemistry / André Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren and Valérie Vallet -- 12. 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 -- 13. 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 -- 14. Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes / Enrique R. Batista, Richard L. Martin and Ping Yang -- 15. The 32-Electron Principle : A New Magic Number / Pekka Pyykkö, Carine Clavaguéra and Jean-Pierre Dognon -- 16. Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium(III)-based Molecular Kondo System / Michael Dolg. | |
| 520 | |a "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. his 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."--Publisher description. | ||
| 650 | 0 | |a Rare earth metals. | |
| 650 | 0 | |a Actinide elements. | |
| 650 | 0 | |a Chemistry, Inorganic. | |
| 730 | 0 | |a WILEYEBA | |
| 776 | 0 | 8 | |i Print version: |a Dolg, Michael, 1958- |t Computational methods in lanthanide and actinide chemistry. |d Chichester, West Sussex : John Wiley & Sons, Inc., 2015 |z 9781118688311 |w (DLC) 2014040220 |
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| 880 | 0 | 0 | |6 505-01 |g Contents note continued: |g 11.1. |t Introduction / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.1.1. |t Relativistic Correlated Methods for Ground and Excited States / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.1.2. |t Spin-Orbit Effects on Heavy Elements / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.2. |t Valence Spectroscopy and Excited States / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.2.1. |t Accuracy of Electron Correlation Methods for Actinide Excited States: WFT and DFT Methods / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.2.2. |t Valence Spectra of Larger Molecular Systems / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.2.3. |t Effects of the Condensed-Phase Environment / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.2.4. |t Current Challenges for Electronic Structure Calculations of Heavy Elements / |r Florent Réal / |r Bernd Schirnmelpfennig / |r André Severo Pereira Gomes / |r Valé rie Vallet / |r Ulf Wahlgren -- |g 11.3. |t Core Spectroscopies / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.3.1. |t X-ray Photoelectron Spectroscopy (XPS) / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.3.2. |t X-ray Absorption Spectroscopies / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.4. |t Complex Formation and Ligand-Exchange Reactions / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.5. |t Calculations of Standard Reduction Potential and Studies of Redox Chemical Processes / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 11.6. |t General Conclusions / |r André Severo Pereira Gomes / |r Florent Réal / |r Valé rie Vallet / |r Ulf Wahlgren / |r Bernd Schirnmelpfennig -- |g 12.1. |t Introduction / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.2. |t ZORA Hamiltonian and Magnetic Property Calculations / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.2.1. |t ZORA Hamiltonian / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.2.2. |t Magnetic properties / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.3. |t X2C Hamiltonian and Molecular Properties from X2C Calculations / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.4. |t Role of Dynamics on Thermodynamic Properties / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.4.1. |t Sampling Free Energy Space with Metadynamics / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.4.2. |t Hydrolysis constants for U(IV), U(V), and U(VI) / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.4.3. |t Effects of Counter Ions on the Coordination of Cm(III) in Aqueous Solution / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.5. |t Modeling of XAS (EXAFS, XANES) Properties / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.5.1. |t EXAFS of U(IV) and U(V) Species / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 12.5.2. |t XANES Spectra of Actinide Complexes / |r Jochen Autschbach / |r Niranjan Govind / |r Wibe A. de Jong / |r Eric J. Bylaska / |r John W. Weare / |r Raymond Atta-Fynn -- |g 13.1. |t Introduction / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 13.2. |t Divalent Lanthanides / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 13.2.1. |t Computing the Nature of the Ground State / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 13.2.2. |t Single Electron Transfer Energy Determination in Divalent Lanthanide Chemistry / |r Christos E. Kefalidis / |r Ludovic Castro / |r Ahmed Yahia / |r Lionel Perrin / |r Laurent Maron -- |g 13.3. |t Low-Valent Actinides / |r Ahmed Yahia / |r Lionel Perrin / |r Ludovic Castro / |r Christos E. Kefalidis / |r Laurent Maron -- |g 13.3.1. |t Actinide(III) Reactivity / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 13.3.2. |t Other Oxidation State (Uranyl ...) / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 13.4. |t Conclusions / |r Christos E. Kefalidis / |r Ludovic Castro / |r Laurent Maron / |r Lionel Perrin / |r Ahmed Yahia -- |g 14.1. |t Introduction / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2. |t Basic Considerations / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.1. |t Bond Energies / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.2. |t Effect of Scalar Relativistic Corrections / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.3. |t Spin-Orbit Corrections / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.4. |t Relativistic Effective Core Potentials (RECP) / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.5. |t Basis Sets / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.6. |t Density Functional Approximations for Use with f-Element Complexes / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.7. |t Example of application: Performance in Sample Situation UF6-> UF8 + F) [39, 40] / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.2.8. |t Molecular Systems with Unpaired Electrons / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.3. |t Nature of Bonding Interactions / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.4. |t Chemistry Application: Reactivity / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.4.1. |t First Example: Study of C-H Bond Activation Reaction / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.4.2. |t Study of Imido-Exchange Reaction Mechanism / |r Enrique R. Batista / |r Ping Yang / |r Richard L. Martin -- |g 14.5. |t Final Remarks / |r Enrique R. Batista / |r Ping Yang / |r Richard L. |
| 880 | 0 | 0 | |g Martin -- |g 15.1. |t Introduction / |r Carine Clavaguéra / |r Pekka Pyykkö / |r Jean-Pierre Dognon -- |g 15.1.1. |t Mononuclear, MLn systems / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 15.1.2. |t Metal Clusters as 'Superatoms' / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 15.1.3. |t Present Review: An@Ln-Type Systems / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 15.2. |t Cases So Far Studied / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 15.2.1. |t Early Years: Pb2-12 and Sn2-12> Clusters / |r Pekka Pyykkö / |r Carine Clavaguéra / |r Jean-Pierre Dognon -- |g 15.2.2. |t Validation: An@C28 (An = Th, Pa+, U2+, Pu4+) Series / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 15.2.3. |t Confirmation: [U@Si20]6-like Isoelectronic Series / |r Carine Clavaguéra / |r Pekka Pyykkö / |r Jean-Pierre Dognon -- |g 15.3. |t Influence of Relativity / |r Pekka Pyykkö / |r Carine Clavaguéra / |r Jean-Pierre Dognon -- |g 15.4. |t Survey of the Current Literature on Lanthanide-and Actinide-Centered Clusters / |r Carine Clavaguéra / |r Jean-Pierre Dognon / |r Pekka Pyykkö -- |g 15.5. |t Concluding Remarks / |r Pekka Pyykkö / |r Jean-Pierre Dognon / |r Carine Clavaguéra -- |g 16.1. |t Introduction / |r Michael Dolg -- |g 16.2. |t Shell Structure, Relativistic and Electron Correlation Effects / |r Michael Dolg -- |g 16.2.1. |t Shell Structure / |r Michael Dolg -- |g 16.2.2. |t Relativistic Effects / |r Michael Dolg -- |g 16.2.3. |t Electron Correlation Effects / |r Michael Dolg -- |g 16.3. |t Molecular Kondo-type Systems / |r Michael Dolg -- |g 16.3.1. |t Bis(η8-cyclooctatetraenyl)cerium / |r Michael Dolg -- |g 16.3.2. |t Bis(η8-pentalene)cerium / |r Michael Dolg -- |g 16.4. |t Conclusions / |r Michael Dolg. |
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