LEADER 05311nam 2200637 a 450 001 9910817880203321 005 20240314002901.0 010 $a981-279-490-5 035 $a(CKB)1000000000552561 035 $a(EBL)1223941 035 $a(SSID)ssj0000377742 035 $a(PQKBManifestationID)11278578 035 $a(PQKBTitleCode)TC0000377742 035 $a(PQKBWorkID)10338943 035 $a(PQKB)11307669 035 $a(MiAaPQ)EBC1223941 035 $a(WSP)00005433 035 $a(Au-PeEL)EBL1223941 035 $a(CaPaEBR)ebr10255964 035 $a(CaONFJC)MIL491715 035 $a(OCoLC)843333041 035 $a(EXLCZ)991000000000552561 100 $a20041019d2004 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aRecent advances in relativistic molecular theory$b[electronic resource] /$fedited by Kimihiko Hirao, Yasuyuki Ishikawa 205 $a1st ed. 210 $aRiver Edge, N.J. ;$aLondon $cWorld Scientific$dc2004 215 $a1 online resource (343 p.) 225 1 $aRecent advances in computational chemistry ;$vv. 5 300 $aDescription based upon print version of record. 311 $a981-238-709-9 320 $aIncludes bibliographical references. 327 $aAUTHOR LIST; PREFACE; CONTENTS; THE RELATIVISTIC ENERGY-CONSISTENT AB INITIO PSEUDOPOTENTIAL APPROACH AND ITS APPLICATIONTO LANTHANIDE AND ACTINIDE COMPOUNDS; 1. Introduction; 2. Energy-consistent ab initio Pseudopotentials; 2.1. Valence-only Model Hamiltonian; 2.2. Choice of the Pseudopotential Core; 2.3. Energy Adjustment; 2.4. Valence Basis Sets; 3. Calibration Studies; 3.1. Atoms; 3.2. Molecules; 4. Selected Applications; 5. Conclusions and Outlook; Acknowledgments; References; RECENT DEVELOPMENTS OF RELATIVISTIC MODEL COREPOTENTIAL METHOD; 1. Introduction 327 $a2. Model Core Potential (MCP) Method3. MCPs for Lanthanides; 3.1. Ionized states of atoms; 3.2. Applications to the ground state of CeO; 3.3. Application to low-lying states of GdO; 4. Relativistic Correlating Basis Functions; 4.1. Atomic correlating functions; 4.2. Atomic applications; 4.3. Molecular applications; 5. Concluding Remarks; Acknowledgments; References; SPIN-ORBIT MULTIREFERENCE CONFIGURATION INTERACTION METHOD AND APPLICATIONS TO SYSTEMS CONTAINING HEAVY ATOMS; 1. Introduction; 2. Spin-Orbit Operator and Use of the Wigner-EckartTheorem; 3. Spin-Orbit CI Methods 327 $a3.1. Calculation of Energies and Wave Functions3.2. Transition Moment Calculations; 4. Applications of SO-CI Methods; 5. Summary and Outlook; Acknowledgments; References; Appendix; SPIN ORBIT COUPLING METHODS AND APPLICATIONS TO CHEMISTRY; l. Introduction; II. Theory and Methods; 1. general remarks; 2. electron correlation and SOC; III. Applications; 1. Hydrides of transition metals; 2. SOC in light diatomic molecules; 3. SOC in U and UF; 4. SOC in polyatomic molecules; Summary; Acknowledgements; References; TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS-KROLL TRANSFORMATION 327 $a1. Introduction2. Two-component relativistic quantum chemistry; 2.1. Basic properties of Dirac 4-spinors; 2.2. Elimination techniques; 2.3. Transformation techniques; 3. The generalized Douglas-Kroll transformation; 3.1. General parametrization of unitary transformations; 3.2. Derivation of the standard Douglas-Kroll Hamiltonians; 3.3. DK transformation of the two-electron terms; 3.4. Implementation of the DK transformation; 4. Results; 4.1. One-electron systems; 4.2. Many-electron atoms; 5. Conclusion; References 327 $aGENERALIZED-UHF THEORY FOR MAGNETIC PROPERTIES WITH QUASI-RELATIVISTIC HAMELTONIANS1. Introduction; 2. Magnetic shielding constant with spin-orbit interaction; 2.1. Hamiltonian and operators; 2.2. SO-UHF method; 2.3. SO-GUHFmethod; 3. Relation between quasi-relativistic theory and GUHF theory; 3.1. Orbital space for the general two-component Hamiltonian; 3.2. Quasi-relativistic GUHF method; 4. Computational aspects; 4.1. Basis sets; 4.2. Gauge-origin problem; 5. Results; 5.1. SO-UHF results; 5.2. SO-GUHF results; 5.3. Magnetic shielding constants of heavy elements: noble gases 327 $a5.4. Mercury-199 NMR 330 $aRelativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schro?dinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular 410 0$aRecent advances in computational chemistry ;$vv. 5. 606 $aMolecular theory 615 0$aMolecular theory. 676 $a540 701 $aHirao$b K$g(Kimihiko)$01609653 701 $aIshikawa$b Yasuyuki$01609654 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910817880203321 996 $aRecent advances in relativistic molecular theory$93936992 997 $aUNINA