LEADER 05451nam 2200649 450 001 9910132450103321 005 20210208160256.0 010 $a1-118-68828-7 010 $a1-118-68830-9 010 $a1-118-68829-5 035 $a(CKB)3710000000359002 035 $a(EBL)1895540 035 $a(SSID)ssj0001436783 035 $a(PQKBManifestationID)12617544 035 $a(PQKBTitleCode)TC0001436783 035 $a(PQKBWorkID)11443088 035 $a(PQKB)10841161 035 $a(MiAaPQ)EBC1895540 035 $a(DLC) 2014040777 035 $a(EXLCZ)993710000000359002 100 $a20150304h20152015 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aComputational methods in lanthanide and actinide chemistry /$fedited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others] 210 1$aChichester, England :$cWiley,$d2015. 210 4$dİ2015 215 $a1 online resource (495 p.) 300 $aDescription based upon print version of record. 311 $a1-118-68831-7 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $aTitle Page; Copyright Page; Contents; Contributors; Preface; Chapter 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions; 1.1 Introduction; 1.2 Bound Rare Earth Anion States; 1.3 Lanthanide and Actinide Anion Survey; 1.3.1 Prior Results and Motivation for the Survey; 1.3.2 Techniques for Basis Set Construction and Analysis; 1.3.3 Discussion of Results; 1.4 Resonance and Photodetachment Cross Section of Anions; 1.4.1 The Configuration Interaction in the Continuum Formalism; 1.4.2 Calculation of the Final State Wavefunctions; Acknowledgments; References 327 $aChapter 2 Study of Actinides by Relativistic Coupled Cluster Methods2.1 Introduction; 2.2 Methodology; 2.2.1 The Relativistic Hamiltonian; 2.2.2 Fock-Space Coupled Cluster Approach; 2.2.3 The Intermediate Hamiltonian CC method; 2.3 Applications to Actinides; 2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation; 2.3.2 Thorium and Eka-thorium: Different Level Structure; 2.3.3 Rn-like actinide ions; 2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103); 2.3.5 The Levels of U4+ and U5+: Dynamic Correlation and Breit Interaction 327 $a2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules2.4 Summary and Conclusion; References; Chapter 3 Relativistic All-Electron Approaches to the Study of f Element Chemistry; 3.1 Introduction; 3.2 Relativistic Hamiltonians; 3.2.1 General Aspects; 3.2.2 Four-Component Hamiltonians; 3.2.3 Two-Component Hamiltonians; 3.2.4 Numerical Example; 3.3 Choice of Basis Sets; 3.4 Electronic Structure Methods; 3.4.1 Coupled Cluster Approaches; 3.4.2 Multi-Reference Perturbation Theory; 3.4.3 (Time-Dependent) Density Functional Theory; 3.5 Conclusions and Outlook; Acknowledgments; References 327 $aChapter 4 Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods4.1 Introduction; 4.2 Method of Calculation; 4.2.1 Quaternion Symmetry; 4.2.2 Basis Set and HFR/DC Method; 4.2.3 GOSCI and RASCI Methods; 4.3 Ground State; 4.3.1 CeO Ground State; 4.3.2 CeF Ground State; 4.3.3 Discussion of Bonding in CeO and CeF; 4.3.4 GdF Ground State; 4.3.5 Summary of the Chemical Bonds, of CeO, CeF, GdF; 4.4 Excited States; 4.4.1 CeO Excited States; 4.4.2 CeF Excited States; 4.4.3 GdF Excited States; 4.5 Conclusion; References 327 $aChapter 5 The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements5.1 Introduction; 5.1.1 Treatment of Relativistic Effects; 5.1.2 Basis Sets; 5.2 Identifying and Incorporating Electron Correlation; 5.2.1 The Hartree Product Wavefunction; 5.2.2 Slater Determinants and Fermi Correlation; 5.2.3 Coulomb Correlation; 5.3 Configuration Interaction and the Multiconfigurational Wavefunction; 5.3.1 The Configuration Interaction Approach; 5.3.2 CI and the Dissociation of H2; 5.3.3 Static Correlation and Crystal Field Splitting 327 $a5.3.4 Size Inconsistency and Coupled Cluster Theory 330 $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 606 $aRare earth metals 606 $aActinide elements 606 $aChemistry, Inorganic 608 $aElectronic books. 615 0$aRare earth metals. 615 0$aActinide elements. 615 0$aChemistry, Inorganic. 676 $a546.41 702 $aDolg$b Michael$f1958- 702 $aAtta-Fynn$b Raymond 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910132450103321 996 $aComputational methods in lanthanide and actinide chemistry$92000724 997 $aUNINA