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Algebraic chemistry [[electronic resource] ] : applications and origins / / Cynthia Kolb Whitney
| Algebraic chemistry [[electronic resource] ] : applications and origins / / Cynthia Kolb Whitney |
| Autore | Whitney Cynthia Kolb <1941-> |
| Pubbl/distr/stampa | New York, : Nova Publishers, c2013 |
| Descrizione fisica | 1 online resource (386 p.) |
| Disciplina | 541.01/512 |
| Collana |
Chemical engineering methods and technology
Mathematics research developments |
| Soggetto topico |
Molecular dynamics - Mathematics
Ionization constants - Measurement Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-62257-866-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910465850603321 |
Whitney Cynthia Kolb <1941->
|
||
| New York, : Nova Publishers, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic chemistry [[electronic resource] ] : applications and origins / / Cynthia Kolb Whitney
| Algebraic chemistry [[electronic resource] ] : applications and origins / / Cynthia Kolb Whitney |
| Autore | Whitney Cynthia Kolb <1941-> |
| Pubbl/distr/stampa | New York, : Nova Publishers, c2013 |
| Descrizione fisica | 1 online resource (386 p.) |
| Disciplina | 541.01/512 |
| Collana |
Chemical engineering methods and technology
Mathematics research developments |
| Soggetto topico |
Molecular dynamics - Mathematics
Ionization constants - Measurement Quantum chemistry |
| ISBN | 1-62257-866-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910792009903321 |
|
Whitney Cynthia Kolb <1941->
|
||
| New York, : Nova Publishers, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic chemistry : applications and origins / / Cynthia Kolb Whitney
| Algebraic chemistry : applications and origins / / Cynthia Kolb Whitney |
| Autore | Whitney Cynthia Kolb <1941-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Publishers, c2013 |
| Descrizione fisica | 1 online resource (386 p.) |
| Disciplina | 541.01/512 |
| Collana |
Chemical engineering methods and technology
Mathematics research developments |
| Soggetto topico |
Molecular dynamics - Mathematics
Ionization constants - Measurement Quantum chemistry |
| ISBN | 1-62257-866-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intro -- ALGEBRAIC CHEMISTRY -- ALGEBRAIC CHEMISTRY -- CONTENTS -- PREFACE -- INTRODUCTION -- 1. THE BACKGROUND -- 2. THIS BOOK -- 2.1. About Part I -- 2.2. About Part II -- 2.3. About Part III -- 2.4. About So Much More -- 3. THE CHARACTERS -- PART I. CHEMISTRY AS NUMERICAL REGULARITIES -- PROLOG TO PART I -- ABOUT PATTERNS -- REFERENCES -- APPENDIX: THE PERIODIC TABLE, MENDELEYEV STYLE -- IONIZATION POTENTIALS OF ATOMS -- ABSTRACT -- INTRODUCTION -- 1. OBSERVED BEHAVIOR OF IONIZATION POTENTIALS OF ALL ORDERS -- 2. DETAILS ON BEHAVIOR OF FIRST-ORDER IONIZATION POTENTIALS -- CONCLUSION -- ACKNOWLEDGMENTS -- APPENDIX: BASIC DATA ON FIRST-ORDER IONIZATION POTENTIALS OF ATOMS -- IONIZATION POTENTIALS OF IONS -- ABSTRACT -- INTRODUCTION -- 1. MODEL DEVELOPMENT -- 2. SYMBOLIC FORMULAE -- CONCLUSION -- AN INVITATION TO READERS -- APPENDIX: FORMULAE AND EVALUATIONS FOR SEQUENTIAL IONIZATIONS OF SELECTED ELEMENTS -- 1. Hydrogen -- 2. Helium -- 3. Lithium -- 4. Beryllium -- 5. Boron -- 6. Carbon -- 7. Nitrogen -- 8. Oxygen -- 9. Fluorine -- 10. Neon -- 11. Sodium -- 12. Magnesium -- 13. Aluminum -- 14. Silicon -- 15. Phosphorus -- 16. Sulfur -- 17. Chlorine -- 18. Argon -- 19. Potassium -- 21. Scandium -- 24. Chromium -- 26. Iron -- 27. Cobalt -- 29. Copper -- 30. Zinc -- 31. Gallium -- 32. Germanium -- 33. Arsenic -- 35. Bromine -- 36. Krypton -- 37. Rubidium -- 39. Yttrium -- 45. Rhodium -- 46. Palladium -- 47. Silver -- 48. Cadmium -- 49. Indium -- 50. Tin -- 51. Antimony -- 54. Xenon -- 55. Cesium -- 57. Lanthanum -- 74. Tungsten -- 78. Platinum -- 79. Gold -- 80. Mercury -- 81. Thallium -- 82. Lead -- 83. Bismuth -- 84. Polonium -- 86. Radon -- 87. Francium -- 89. Actinium -- IONS AND STATES OF MATTER -- ABSTRACT -- INTRODUCTION -- 1. STATE CHANGE TEMPER ATURES AND FIRST ORDER IONIZATION POTENTIALS -- 2. RELATIONSHIPS BETWEEN SOME ELEMENT PAIRS.
2.1. Hydrogen and Helium -- 2.2. Lithium and Beryllium -- 2.3. Nitrogen and Oxygen -- 3. STATES OF MATTER AND STATES OF IONIZATION -- 3.1. Melting Points -- 3.2. Boiling Points -- 3.3. Phase Diagrams -- 4. HOW TEMPARATURE DRIVES POPULATIONS OF IONIZATION STATES -- 4.1. Boltzmann Factors -- 4.2. The Planck Black-Body Spectrum -- 4.3. A Mechanism for Driving Macroscopic State Changes -- CONCLUSION -- ACKNOWLEDGMENTS -- A RESPITE FOR READERS -- REFERENCES -- SINGULAR ELEMENTS -- ABSTRACT -- INTRODUCTION -- 1. KEYSTONE ELEMENTS -- 2. NOBLE GASSES -- 2.1. Helium -- 2.2. Neon -- 3. HALOGENS -- 3.1. Bromine -- 4. METALS -- 4.1. Mercury -- 4.2. Gallium -- CONCLUSION -- A PROJECT FOR READERS -- REFERENCE -- TYPICAL MOLECULES -- ABSTRACT -- INTRODUCTION -- 1. GENERAL INFORMATION -- 2. DIATOMIC MOLECULES -- 3. TRIATOMIC MOLECULES -- 4. HYDROCARBONS -- 4.1. Methane CH4 -- 4.2. Ethane C2H6 -- 4.3. Propane C3H8 -- 4.4. Butane C4H10 -- 4.5. Pentane C5H12 -- 4.6. Hexane C6H14 -- 4.7. Septane, Octane, and Beyond -- 4.8. A Brief Revisit to Hydrocarbons and States of Matter -- CONCLUSION -- A PROJECT FOR READERS -- IMPORTANT REACTIONS -- ABSTRACT -- INTRODUCTION -- 1. HYDROCARBON COMBUSTION -- 2. HYDROCARBON COMBUSTION IN STEPS -- 2.1. Steps in Methane Combustion -- 2.2. Energies from Steps in Methane Combustion -- 2.3. Focus on the First Step of Methane Combustion -- 3. FIRST STEP OF COMBUSTION FOR OTHER HYDROCARBONS -- 3.1. Hexane Combustion, First Step 2 -- 3.2. Septane Combustion, First Step H -- 3.3. Octane Combustion, First Step -- 3.4. Real Combustion, First Step -- 4. FIRST STEP OF COMBUSTION FOR A FUEL MIX -- 5. THE NECESSARY POST SCRIPT TO HYDROCARBON COMBUSTION -- 5.1. Rhodium -- 5.2. Palladium -- 5.3. Platinium -- CONCLUSION -- A PROJECT FOR READERS -- REFERENCES -- CATALYSIS OF CHEMICAL REACTIONS -- ABSTRACT -- INTRODUCTION -- 1. THE EXAMPLE REACTION. 1.1. The Full Reaction -- 1.2. The Textbook Catalyzed Reaction Steps -- 1.3. Why the Textbook Story Didn't Work -- 2. A NEW ATTACK ON THE PROBLEM -- 2.1. The First Catalyzed Reaction Step -- 2.2. The Second Catalyzed Reaction Step -- 2.3. Define More Reaction Steps? -- 3. QUESTIONING THE ASSUMED REACTION -- 4. NATURAL CATALYSIS -- CONCLUSION -- A PROJECT FOR READERS -- ACKNOWLEDGMENTS -- REFERENCES -- ELECTRO-CHEMISTRY IN POWER GENERATION -- ABSTRACT -- INTRODUCTION -- 1. THE ORIGINS OF CONTROVERSY -- 1.1. Lack of Neutrons -- 1.2. Variability of Excess Heat -- 1.3. Lack of Credible Theory -- 2. THE NUMERICAL INFORMATION NEEDED -- 3. WHAT HAPPENS IN THE ELECTROLYTIC SOLUTION -- 4. WHAT HAPPENS AT THE CATHODE -- CONCLUSION -- A PROJECT FOR READERS -- ACKNOWLEDGMENTS -- REFERENCE -- PART II. CHEMISTRY AS QUANTUM MECHANICS -- PROLOG TO PART II -- REFERENCES -- HYDROGEN AS THE PROTOTYPICAL ATOM -- ABSTRACT -- INTRODUCTION -- 1. RADIATION FROM ACCELERATING CHARGES -- 2. TORQUING IN THE HYDROGEN ATOM -- 3. EVEN MORE RADIATION -- 4. BALANCE AT THE GROUND STATE -- 5. EXCITED STATES -- CONCLUSION -- REFERENCES -- GENERAL CHARGE PAIRS -- ABSTRACT -- INTRODUCTION -- 1. HYDROGEN -- 2. POSITRONIUM -- 3. THE PROTON PAIR -- 4. THE ELECTRON PAIR -- CONCLUSION -- REFERENCE -- ELECTRON RINGS AND STRUCTURES THEREOF -- ABSTRACT -- INTRODUCTION -- 1. COMFORTABLE ELEMENTS -- 1.1. A Ring of Three Electrons -- 1.2. Two Rings of Three Electrons -- 1.3. A Ring of Five Electrons -- 1.4. Two Rings of Five Electrons -- 1.5. A Ring of Seven Electrons -- 1.6. Two Rings of Seven Electrons -- 2. UNCOMFORTABLE ELEMENTS -- 3. PECULIAR ELEMENTS -- CONCLUSION -- APPENDIX -- A PROJECT FOR READERS -- ACKNOWLEDGMENTS -- REFERENCES -- EXPLOSIONS AND EXPLANATIONS -- ABSTRACT -- INTRODUCTION -- 1. LOG-LINEARITY OF IONIZATION POTENTIALS. 2. ON THE MEANING OF HIGHER-ORDER IONIZATION POTENTIALS -- 2.1. Observations -- 2.2. Explanations -- 3. ON THE MEANING OF FIRST-ORDER IONIZATION POTENTIALS -- 3.1. Full Periods -- 3.2. Sub-Period Levels -- 3.3. Sub-Period Slopes -- 4. ON THE UTILITY OF HIGHER-ORDER IONIZATION POTENTIALS IN CHEMISTRY -- CONCLUSION -- REFERENCES -- PART III. QUANTUM MECHANICS AS ELECTRODYNAMICS -- PROLOG TO PART III -- REFERENCE -- PHOTONS AND MAXWELL'S EQUATIONS -- ABSTRACT -- INTRODUCTION -- 1. APPROACH -- 2. E'S AND B'S FOR ONE OF THE TWO ORIENTATIONS -- 3. WAVEFORM EVOLUTION -- 4. WAVEFORM ENERGY DENSITIES -- 5. RELATIVE MOTION -- 6. IMPLICATIONS FOR FIELDS DELIVERED -- 7. IMPLICATIONS FOR RELATIVITY THEORY -- CONCLUSION -- ACKNOWLEDGMENTS -- APPENDIX -- [A] Theory of the Photon -- The Concept of Convergence -- REFERENCES -- ON THE INVARIANCE OF MAXWELL'S EQUATIONS -- ABSTRACT -- INTRODUCTION -- 1. EXTENDED TENSOR NOTATION, WITH MATRIX DEMONSTRATIONS -- 3. GALILEAN TRANSFORMATION OF MAXWELL'S EQUATIONS -- CONCLUSION -- REFERENCES -- CONCLUSION -- 1. SOME HISTORY TO RECALL -- 2. THE TASK TO ADDRESS -- 3. SPECIFIC TOOLS TO USE -- ACKNOWLEDGMENTS -- REFERENCES -- INDEX. |
| Record Nr. | UNINA-9910824880903321 |
|
Whitney Cynthia Kolb <1941->
|
||
| New York, : Nova Publishers, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic theory of molecules [[electronic resource] /] / F. Iachello, R.D. Levine
| Algebraic theory of molecules [[electronic resource] /] / F. Iachello, R.D. Levine |
| Autore | Iachello F |
| Pubbl/distr/stampa | New York, : Oxford University Press, 1995 |
| Descrizione fisica | 1 online resource (262 p.) |
| Disciplina | 539/.6 |
| Altri autori (Persone) | LevineRaphael D |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular dynamics - Mathematics
Molecular spectroscopy - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-756041-5
1-280-76023-0 9786610760237 0-19-535973-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Introduction; Chapter 1 The Wave Mechanics of Diatomic Molecules; Chapter 2 Summary of Elements of Algebraic Theory; Chapter 3 Mechanics of Molecules; Chapter 4 Three-body Algebraic Theory; Chapter 5 Four-Body Algebraic Theory; Chapter 6 Many-Body Algebraic Theory; Chapter 7 Classical Limit and Coordinate Representation; Chapter 8 Prologue to the Future; APPENDIX A: Properties of Lie Algebras; APPENDIX B: Coupling of Algebras; APPENDIX C: Hamiltonian Parameters; References; Index |
| Record Nr. | UNINA-9910450874903321 |
|
Iachello F
|
||
| New York, : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic theory of molecules [[electronic resource] /] / F. Iachello, R.D. Levine
| Algebraic theory of molecules [[electronic resource] /] / F. Iachello, R.D. Levine |
| Autore | Iachello F |
| Pubbl/distr/stampa | New York, : Oxford University Press, 1995 |
| Descrizione fisica | 1 online resource (262 p.) |
| Disciplina | 539/.6 |
| Altri autori (Persone) | LevineRaphael D |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular dynamics - Mathematics
Molecular spectroscopy - Mathematics |
| ISBN |
0-19-756041-5
1-280-76023-0 9786610760237 0-19-535973-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Introduction; Chapter 1 The Wave Mechanics of Diatomic Molecules; Chapter 2 Summary of Elements of Algebraic Theory; Chapter 3 Mechanics of Molecules; Chapter 4 Three-body Algebraic Theory; Chapter 5 Four-Body Algebraic Theory; Chapter 6 Many-Body Algebraic Theory; Chapter 7 Classical Limit and Coordinate Representation; Chapter 8 Prologue to the Future; APPENDIX A: Properties of Lie Algebras; APPENDIX B: Coupling of Algebras; APPENDIX C: Hamiltonian Parameters; References; Index |
| Record Nr. | UNINA-9910777320403321 |
|
Iachello F
|
||
| New York, : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic theory of molecules / / F. Iachello, R.D. Levine
| Algebraic theory of molecules / / F. Iachello, R.D. Levine |
| Autore | Iachello F |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Oxford University Press, 1995 |
| Descrizione fisica | 1 online resource (262 p.) |
| Disciplina | 539/.6 |
| Altri autori (Persone) | LevineRaphael D |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular dynamics - Mathematics
Molecular spectroscopy - Mathematics |
| ISBN |
0-19-756041-5
1-280-76023-0 9786610760237 0-19-535973-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Contents; Introduction; Chapter 1 The Wave Mechanics of Diatomic Molecules; Chapter 2 Summary of Elements of Algebraic Theory; Chapter 3 Mechanics of Molecules; Chapter 4 Three-body Algebraic Theory; Chapter 5 Four-Body Algebraic Theory; Chapter 6 Many-Body Algebraic Theory; Chapter 7 Classical Limit and Coordinate Representation; Chapter 8 Prologue to the Future; APPENDIX A: Properties of Lie Algebras; APPENDIX B: Coupling of Algebras; APPENDIX C: Hamiltonian Parameters; References; Index |
| Record Nr. | UNINA-9910822227903321 |
|
Iachello F
|
||
| New York, : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Algebraic theory of molecules / F. Iachello, R.D. Levine
| Algebraic theory of molecules / F. Iachello, R.D. Levine |
| Autore | Iachello, F. |
| Pubbl/distr/stampa | New York : Oxford University Press, 1995 |
| Descrizione fisica | xviii, 243 p. : ill. ; 25 cm |
| Disciplina | 539.6 |
| Altri autori (Persone) | Levine, Raphael D. |
| Collana | Topics in physical chemistry |
| Soggetto topico |
Molecular spectroscopy - Mathematics
Molecular dynamics - Mathematics |
| ISBN | 0195080912 |
| Classificazione |
LC QD96.M65
53.5.44 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991000472499707536 |
|
Iachello, F.
|
||
| New York : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina |
539.758
541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| Soggetto genere / forma | Electronic books |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910143416003321 |
|
Baer M (Michael), <1937->
|
||
| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer [[electronic resource] ] : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina |
539.758
541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910830642703321 |
|
Baer M (Michael), <1937->
|
||
| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Beyond Born-Oppenheimer : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer
| Beyond Born-Oppenheimer : electronic non-adiabatic coupling terms and conical intersections / / by Michael Baer |
| Autore | Baer M (Michael), <1937-> |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2006 |
| Descrizione fisica | 1 online resource (254 p.) |
| Disciplina | 541/.28 |
| Soggetto topico |
Molecular dynamics - Mathematics
Born-Oppenheimer approximation Adiabatic invariants |
| ISBN |
1-280-41143-0
9786610411436 0-470-32705-7 0-471-78008-1 0-471-78007-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
BEYOND BORN-OPPENHEIMER; CONTENTS; PREFACE; ABBREVIATIONS; 1 MATHEMATICAL INTRODUCTION; 1.1 Hilbert Space; 1.1.1 Eigenfunction and Electronic Nonadiabatic Coupling Term; 1.1.2 Abelian and Non-Abelian Curl Equations; 1.1.3 Abelian and Non-Abelian Divergence Equations; 1.2 Hilbert Subspace; 1.3 Vectorial First-Order Differential Equation and Line Integral; 1.3.1 Vectorial First-Order Differential Equation; 1.3.1.1 Study of Abelian Case; 1.3.1.2 Study of Non-Abelian Case; 1.3.1.3 Orthogonality; 1.3.2 Integral Equation; 1.3.2.1 Integral Equation along an Open Contour
1.3.2.2 Integral Equation along a Closed Contour1.3.3 Solution of Differential Vector Equation; 1.4 Summary and Conclusions; Problem; References; 2 BORN-OPPENHEIMER APPROACH: DIABATIZATION AND TOPOLOGICAL MATRIX; 2.1 Time-Independent Treatment; 2.1.1 Adiabatic Representation; 2.1.2 Diabatic Representation; 2.1.3 Adiabatic-to-Diabatic Transformation; 2.1.3.1 Transformation for Electronic Basis Sets; 2.1.3.2 Transformation for Nuclear Wavefunctions; 2.1.3.3 Implications Due to Adiabatic-to-Diabatic Transformation; 2.1.3.4 Final Comments; 2.2 Application of Complex Eigenfunctions 2.2.1 Introducing Time-Independent Phase Factors2.2.1.1 Adiabatic Schrödinger Equation; 2.2.1.2 Adiabatic-to-Diabatic Transformation; 2.2.2 Introducing Time-Dependent Phase Factors; 2.3 Time-Dependent Treatment; 2.3.1 Time-Dependent Perturbative Approach; 2.3.2 Time-Dependent Nonperturbative Approach; 2.3.2.1 Adiabatic Time-Dependent Electronic Basis Set; 2.3.2.2 Adiabatic Time-Dependent Nuclear Schrödinger Equation; 2.3.2.3 Time-Dependent Adiabatic-to-Diabatic Transformation; 2.3.3 Summary; Problem; 2A Appendixes; 2A.1 Dressed Nonadiabatic Coupling Matrix 2A.2 Analyticity of Adiabatic-to-Diabatic Transformation Matrix à in Spacetime ConfigurationReferences; 3 MODEL STUDIES; 3.1 Treatment of Analytical Models; 3.1.1 Two-State Systems; 3.1.1.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.1.2 Topological (D) Matrix; 3.1.1.3 The Diabatic Potential Matrix; 3.1.2 Three-State Systems; 3.1.2.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.2.2 Topological Matrix; 3.1.3 Four-State Systems; 3.1.3.1 Adiabatic-to-Diabatic Transformation Matrix; 3.1.3.2 Topological Matrix; 3.1.4 Comments Related to General Case 4.3 Quantization of Nonadiabatic Coupling Matrix: Study of Ab Initio Molecular Systems |
| Record Nr. | UNINA-9910877235603321 |
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Baer M (Michael), <1937->
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| Hoboken, N.J., : Wiley, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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