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Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa
| Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa |
| Pubbl/distr/stampa | River Edge, N.J. ; ; London, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (343 p.) |
| Disciplina | 540 |
| Altri autori (Persone) |
HiraoK (Kimihiko)
IshikawaYasuyuki |
| Collana | Recent advances in computational chemistry |
| Soggetto topico | Molecular theory |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-279-490-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
AUTHOR 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
2. 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 3.1. 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 1. 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 GENERALIZED-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 5.4. Mercury-199 NMR |
| Record Nr. | UNINA-9910453539303321 |
| River Edge, N.J. ; ; London, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa
| Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa |
| Pubbl/distr/stampa | River Edge, N.J. ; ; London, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (343 p.) |
| Disciplina | 540 |
| Altri autori (Persone) |
HiraoK (Kimihiko)
IshikawaYasuyuki |
| Collana | Recent advances in computational chemistry |
| Soggetto topico | Molecular theory |
| ISBN | 981-279-490-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
AUTHOR 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
2. 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 3.1. 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 1. 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 GENERALIZED-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 5.4. Mercury-199 NMR |
| Record Nr. | UNINA-9910782338403321 |
| River Edge, N.J. ; ; London, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa
| Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | River Edge, N.J. ; ; London, : World Scientific, c2004 |
| Descrizione fisica | 1 online resource (343 p.) |
| Disciplina | 540 |
| Altri autori (Persone) |
HiraoK (Kimihiko)
IshikawaYasuyuki |
| Collana | Recent advances in computational chemistry |
| Soggetto topico | Molecular theory |
| ISBN | 981-279-490-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
AUTHOR 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
2. 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 3.1. 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 1. 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 GENERALIZED-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 5.4. Mercury-199 NMR |
| Record Nr. | UNINA-9910817880203321 |
| River Edge, N.J. ; ; London, : World Scientific, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||