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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->
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| New York, : Nova Publishers, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
| ISBN | 1-62257-866-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910792009903321 |
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Whitney Cynthia Kolb <1941->
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| 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 |
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Iachello F
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| 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 |
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Iachello F
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| New York, : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Iachello, F.
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| New York : Oxford University Press, 1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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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 |
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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 |
9786610411436
9781280411434 1280411430 9780470327050 0470327057 9780471780083 0471780081 9780471780076 0471780073 |
| 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-9911019857903321 |
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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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Computational materials science : an introduction / / June Gunn Lee
| Computational materials science : an introduction / / June Gunn Lee |
| Autore | Lee June Gunn |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2017] |
| Descrizione fisica | 1 online resource (376 pages) : illustrations |
| Disciplina | 620.1/10113 |
| Soggetto topico |
Materials - Mathematical models
Materials - Data processing Molecular dynamics - Mathematics |
| ISBN |
1-4987-4975-5
1-000-00523-2 1-315-36842-0 1-4987-4976-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | chapter 1. Introduction -- chapter 2. Molecular dynamics -- chapter 3. MD exercises with XMD and LAMMPS -- chapter 4. First-principles methods -- chapter 5. Density functional theory -- chapter 6. Treating solids -- chapter 7. DFT exercises with quantum espresso -- chapter 8. DFT exercises with VASP -- chapter 9. DFT exercises with MedeA-VASP. |
| Record Nr. | UNINA-9910153184203321 |
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Lee June Gunn
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| Boca Raton : , : CRC Press, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular propagation through electron energy level crossings / / George A. Hagedorn
| Molecular propagation through electron energy level crossings / / George A. Hagedorn |
| Autore | Hagedorn George A (George Allan), <1953-> |
| Pubbl/distr/stampa | Providence, Rhode Island : , : American Mathematical Society, , 1994 |
| Descrizione fisica | 1 online resource (142 p.) |
| Disciplina | 539/.6 |
| Collana | Memoirs of the American Mathematical Society |
| Soggetto topico |
Born-Oppenheimer approximation
Molecular dynamics - Mathematics Energy levels (Quantum mechanics) - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-4704-0115-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""Table of Contents""; ""1. Introduction""; ""2. Generic Minimal Multiplicity Quantum Eigenvalue Crossings""; ""3. Technical Preliminaries""; ""3A. Semiclassical Wave Packets""; ""3B. Adiabatic Electronic States""; ""3C. Rigorous Error Estimates from Formal Calculations""; ""4. Born-Oppenheimer Propagation Away from Crossings""; ""4A. The Multiplicity 1 Case""; ""4B. The Multiplicity 2 Case""; ""5. Codimension 1 Crossings""; ""5A. Crossings of Types A and C""; ""5B. Crossings of Types F and G""; ""5C. Crossings of Types D, E, and H""; ""6. Codimension 2 Crossings""
""7. Codimension 3 Crossings""""8. Codimension 5 Crossings""; ""References"" |
| Record Nr. | UNINA-9910480195003321 |
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Hagedorn George A (George Allan), <1953->
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| Providence, Rhode Island : , : American Mathematical Society, , 1994 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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