Computational Methods in Lanthanide and Actinide Chemistry.pdf

“Dolg-Driver”— 2015/1/17 — 12:36 — page ii —#2“Dolg-Driver”— 2015/1/17 — 12:36 — page i —#1Computational Methods in Lanthanideand Actinide Chemistry“Dolg-Driver”— 2015/1/17 — 12:36 — page ii —#2“Dolg-Driver”— 2015/1/17 — 12:36 — page iii —#3ComputationalMethods in Lanthanideand Actinide ChemistryEdited byMICHAEL DOLGInstitute for Theoretical Chemistry,University of Cologne, Germany“Dolg-Driver”— 2015/1/17 — 12:36 — page iv —#4“Dolg-Driver”— 2015/1/17 — 12:36 — page v —#5ContentsContributorsxiiiPrefacexvii1 Relativistic Configuration Interaction Calculations for Lanthanideand Actinide Anions 1Donald R. Beck, Steven M. O’Malley and Lin Introduction Bound Rare Earth Anion States Lanthanide and Actinide Anion Survey Prior Results and Motivation for the Survey Techniques for Basis Set Construction and Analysis Discussion of Results Resonance and Photodetachment Cross Section of Anions The Configuration Interaction in the Continuum Formalism Calculation of the Final State Wavefunctions 152 Study of Actinides by Relativistic Coupled Cluster Methods 23Ephraim Eliav and Uzi Introduction Methodology The Relativistic Hamiltonian Fock-Space Coupled Cluster Approach The Intermediate method Applications to Actinides Actinium and Its Homologues: Interplay of Relativity andCorrelation Thorium and Eka-thorium: Different Level Structure Rn-like actinide ions Electronic Spectrum of Superheavy Elements Nobelium (Z=102)and Lawrencium (Z=103) The Levels of U4+and U5+: Dynamic Correlation and BreitInteraction Relativistic Coupled Cluster Approach to Actinide Molecules Summary and Conclusion 49“Dolg-Driver”— 2015/1/17 — 12:36 — page vi —#6vi Contents3 Relativistic All-Electron Approaches to the Study of f Element Chemistry 55Trond Saue and Lucas Introduction Relativistic Hamil