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Molecular Theory of Solutions [[electronic resource]]
| Molecular Theory of Solutions [[electronic resource]] |
| Autore | Ben-Naim Arieh |
| Pubbl/distr/stampa | Oxford, : Oxford University Press, UK, 2006 |
| Descrizione fisica | 1 online resource (399 p.) |
| Disciplina |
541.34
541/.34 |
| Soggetto topico |
Molecular theory
Solution (Chemistry) Chemical & Materials Engineering Engineering & Applied Sciences Chemical Engineering |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-36586-X
9786612365867 9786610870332 0-19-153849-3 1-4356-0725-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | TABLE OF CONTENTS; LIST OF ABBREVIATIONS; 1 Introduction; 2 Molecular distribution functions; 3 Thermodynamic quantities expressed in terms of molecular distribution functions; 4 The Kirkwood-Buff theory of solutions; 5 Ideal solutions; 6 Deviations from ideal solutions; 7 Solvation thermodynamics; 8 Local composition and preferential solvation; Appendices; REFERENCES; INDEX |
| Record Nr. | UNINA-9910452356303321 |
Ben-Naim Arieh
|
||
| Oxford, : Oxford University Press, UK, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of solutions [[electronic resource] /] / Arieh Ben-Naim
| Molecular theory of solutions [[electronic resource] /] / Arieh Ben-Naim |
| Autore | Ben-Naim Arieh <1934-> |
| Pubbl/distr/stampa | Oxford ; New York, : Oxford University Press, 2006 |
| Descrizione fisica | xvi, 380 p. : ill |
| Disciplina | 541/.34 |
| Soggetto topico |
Solution (Chemistry)
Molecular theory |
| ISBN |
1-383-04438-4
0-19-153849-3 9786610870332 1-282-36586-X 1-4356-0725-2 9786612365867 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910795703803321 |
|
Ben-Naim Arieh <1934->
|
||
| Oxford ; New York, : Oxford University Press, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of solutions [[electronic resource] /] / Arieh Ben-Naim
| Molecular theory of solutions [[electronic resource] /] / Arieh Ben-Naim |
| Autore | Ben-Naim Arieh <1934-> |
| Pubbl/distr/stampa | Oxford ; New York, : Oxford University Press, 2006 |
| Descrizione fisica | xvi, 380 p. : ill |
| Disciplina | 541/.34 |
| Soggetto topico |
Solution (Chemistry)
Molecular theory |
| ISBN |
1-383-04438-4
0-19-153849-3 9786610870332 1-282-36586-X 1-4356-0725-2 9786612365867 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910813571103321 |
|
Ben-Naim Arieh <1934->
|
||
| Oxford ; New York, : Oxford University Press, 2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim
| Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim |
| Autore | Ben-Naim Arieh <1934-> |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2009- |
| Descrizione fisica | 1 online resource (660 p.) |
| Disciplina | 546/.22 |
| Soggetto topico |
Solution (Chemistry)
Water Molecular theory |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-282-75748-2
9786612757488 981-283-761-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Understanding water. |
| Record Nr. | UNINA-9910455866003321 |
|
Ben-Naim Arieh <1934->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2009- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim
| Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim |
| Autore | Ben-Naim Arieh <1934-> |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2009- |
| Descrizione fisica | 1 online resource (660 p.) |
| Disciplina | 546/.22 |
| Soggetto topico |
Solution (Chemistry)
Water Molecular theory |
| ISBN |
1-282-75748-2
9786612757488 981-283-761-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Understanding water. |
| Record Nr. | UNINA-9910780728203321 |
|
Ben-Naim Arieh <1934->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2009- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim
| Molecular theory of water and aqueous solutions [[electronic resource] /] / Arieh Ben-Naim |
| Autore | Ben-Naim Arieh <1934-> |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2009- |
| Descrizione fisica | 1 online resource (660 p.) |
| Disciplina | 546/.22 |
| Soggetto topico |
Solution (Chemistry)
Water Molecular theory |
| ISBN |
1-282-75748-2
9786612757488 981-283-761-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Understanding water. |
| Record Nr. | UNINA-9910825593503321 |
|
Ben-Naim Arieh <1934->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2009- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular theory of water and aqueous solutions / Arieh Ben-Naim
| Molecular theory of water and aqueous solutions / Arieh Ben-Naim |
| Autore | Ben-Naim, Arieh |
| Pubbl/distr/stampa | Hackensack, N.J. : World Scientific, 2009- |
| Descrizione fisica | xxx, 629 p. ; 24 cm |
| Disciplina | 546/.22 |
| Soggetto topico |
Solution (Chemistry)
Water Molecular theory |
| ISBN |
9789812837608 (pt. 1 : hardcover : alk. paper)
9812837604 (pt. 1 : hardcover : alk. paper) |
| Classificazione |
LC QD541
53.5.4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. 1. Understanding water |
| Record Nr. | UNISALENTO-991000406869707536 |
|
Ben-Naim, Arieh
|
||
| Hackensack, N.J. : World Scientific, 2009- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
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 | ||
| ||
Soggetto topico
-
Molecular theory
(54)
- Molecular structure (7)
- Solution (Chemistry) (7)
- Catalysis (4)
- Chemistry (4)