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Record Nr. |
UNINA9910453539303321 |
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Titolo |
Recent advances in relativistic molecular theory [[electronic resource] /] / edited by Kimihiko Hirao, Yasuyuki Ishikawa |
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Pubbl/distr/stampa |
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River Edge, N.J. ; ; London, : World Scientific, c2004 |
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ISBN |
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Descrizione fisica |
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1 online resource (343 p.) |
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Collana |
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Recent advances in computational chemistry ; ; v. 5 |
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Altri autori (Persone) |
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HiraoK (Kimihiko) |
IshikawaYasuyuki |
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Disciplina |
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Soggetti |
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Molecular theory |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references. |
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Nota di contenuto |
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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 |
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