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Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary
| Bond orders and energy components : extracting chemical information from molecular wave functions / / Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary |
| Autore | Mayer Istvan <1943, > |
| Pubbl/distr/stampa | Boca Raton : , : Taylor & Francis, , [2017] |
| Descrizione fisica | 1 online resource (240 pages) : illustrations |
| Disciplina | 541/.22 |
| Soggetto topico |
Wave functions
Chemical bonds Chemical structure Quantum chemistry |
| ISBN |
1-315-35720-8
1-315-37489-7 1-4200-9012-7 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction -- 2. Basic ideas of Hilbert space analysis -- 3. A common framework : atomic resolution of identity -- 4. Analysis of the first-order density in Hilbert space -- 5. Effective AOs and effective minimal basis sets -- 6. Bond order and valence indices in the Hilbert space -- 7. Open-shell systems and local spins -- 8. Energy components in the Hilbert space -- 9. Analysis in the three-dimensional space. |
| Record Nr. | UNINA-9910136140503321 |
Mayer Istvan <1943, >
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| Boca Raton : , : Taylor & Francis, , [2017] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kühn
| Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kühn |
| Autore | May Volkhard |
| Edizione | [Fourth edition.] |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH GmbH, , [2023] |
| Descrizione fisica | 1 online resource (547 pages) |
| Disciplina | 541/.22 |
| Soggetto topico | Energy transfer |
| ISBN |
3-527-69626-1
3-527-69627-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830176603321 |
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May Volkhard
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| Weinheim, Germany : , : Wiley-VCH GmbH, , [2023] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kuhn
| Charge and energy transfer dynamics in molecular systems / / Volkhard May and Oliver Kuhn |
| Autore | May Volkhard |
| Edizione | [3rd, rev. and enl. ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, 2011 |
| Descrizione fisica | 1 online resource (584 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | KuhnOliver |
| Soggetto topico |
Energy transfer
Charge transfer Molecules Quantum chemistry Molecular dynamics |
| ISBN |
9783527633814
3527633812 9783527633807 3527633804 9783527633791 3527633790 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Charge and Energy Transfer Dynamics in Molecular Systems; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; 1 Introduction; 2 Electronic and Vibrational Molecular States; 2.1 Introduction; 2.2 Molecular Schrödinger Equation; 2.3 Born-Oppenheimer Separation; 2.3.1 Born-Oppenheimer Approximation; 2.3.2 Some Estimates; 2.4 Electronic Structure Methods; 2.4.1 The Hartree-Fock Equations; 2.4.2 Density Functional Theory; 2.5 Condensed Phase Approaches; 2.5.1 Dielectric Continuum Model; 2.5.2 Explicit Quantum-Classical Solvent Model
2.6 Potential Energy Surfaces2.6.1 Harmonic Approximation and Normal Mode Analysis; 2.6.2 Operator Representation of the Normal Mode Hamiltonian; 2.6.3 Reaction Paths; 2.7 Diabatic versus Adiabatic Representation of the Molecular Hamiltonian; 2.8 Supplement; 2.8.1 The Hartree-Fock Equations; 2.8.2 Franck-Condon Factors; 2.8.3 The Two-Level System; 2.8.4 The Linear Molecular Chain and the Molecular Ring; References; Further Reading; 3 Dynamics of Isolated and Open Quantum Systems; 3.1 Introduction; 3.2 Time-Dependent Schrödinger Equation; 3.2.1 Wave Packets 3.2.2 The Interaction Representation3.2.3 Multidimensional Wave Packet Dynamics; 3.3 The Golden Rule of Quantum Mechanics; 3.3.1 Transition from a Single State into a Continuum; 3.3.2 Transition Rate for a Thermal Ensemble; 3.3.3 Green's Function Approach; 3.4 The Nonequilibrium Statistical Operator and the Density Matrix; 3.4.1 The Density Operator; 3.4.2 The Density Matrix; 3.4.3 Equation of Motion for the Density Operator; 3.4.4 Wigner Representation of the Density Operator; 3.4.5 Dynamics of Coupled Multilevel Systems in a Heat Bath 3.5 The Reduced Density Operator and the Reduced Density Matrix3.5.1 The Reduced Density Operator; 3.5.2 Equation of Motion for the Reduced Density Operator; 3.5.3 Mean-Field Approximation; 3.5.4 The Interaction Representation of the Reduced Density Operator; 3.5.5 The Projection Superoperator; 3.5.6 Second-Order Equation of Motion for the Reduced Density Operator; 3.6 The Reservoir Correlation Function; 3.6.1 General Properties of Cuv(t); 3.6.2 Harmonic Oscillator Reservoir; 3.6.3 The Spectral Density; 3.6.4 Linear Response Theory for the Reservoir; 3.6.5 Classical description of Cuv(t) 3.7 Quantum Master Equation3.7.1 Markov Approximation; 3.8 Reduced Density Matrix in Energy Representation; 3.8.1 The Quantum Master Equation in Energy Representation; 3.8.2 Multilevel Redfield Equations; 3.8.3 The Secular Approximation; 3.8.4 State Expansion of the System-Reservoir Coupling; 3.8.5 From Coherent to Dissipative Dynamics: A Simple Example; 3.8.6 Coordinate and Wigner Representation of the Reduced Density Matrix; 3.9 Generalized Rate Equations: The Liouville Space Approach; 3.9.1 Projection Operator Technique; 3.9.2 Generalized Rate Equations; 3.9.3 Rate Equations 3.9.4 The Memory Kernels |
| Record Nr. | UNINA-9910130882503321 |
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May Volkhard
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| Weinheim, : Wiley-VCH, 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto
| Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) |
DemaisonJ (Jean)
BoggsJames E. <1921-> CsaszarAttila G KrotoHarry |
| Soggetto topico |
Molecular structure
Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-429-09241-5
1-4398-1135-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Foreword; Editors; Contributors; Introduction; Principal Structures; Chapter 1. Quantum Theory of Equilibrium Molecular Structures; Chapter 2. The Method of Least Squares; Chapter 3. Semiexperimental Equilibrium Structures Computational Aspects; Chapter 4. Spectroscopy of Polyatomic Molecules; Chapter 5. Determination of the Structural Parameters from the Inertial Moments; Chapter 6. Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules; Chapter 7. Other Spectroscopic Sources of Molecular Properties
Chapter 8. Structures Averaged over Nuclear MotionsAppendix A: Bibliographies of Equilibrium Structures; Appendix B: Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses; Back cover |
| Record Nr. | UNINA-9910458779003321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto
| Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , 2011 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) |
DemaisonJ (Jean)
BoggsJames E. <1921-> CsaszarAttila G KrotoHarry |
| Soggetto topico |
Molecular structure
Quantum chemistry |
| ISBN |
0-429-09241-5
1-4398-1135-0 |
| Classificazione | SCI013000SCI013050SCI013060 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Foreword; Editors; Contributors; Introduction; Principal Structures; Chapter 1. Quantum Theory of Equilibrium Molecular Structures; Chapter 2. The Method of Least Squares; Chapter 3. Semiexperimental Equilibrium Structures Computational Aspects; Chapter 4. Spectroscopy of Polyatomic Molecules; Chapter 5. Determination of the Structural Parameters from the Inertial Moments; Chapter 6. Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules; Chapter 7. Other Spectroscopic Sources of Molecular Properties
Chapter 8. Structures Averaged over Nuclear MotionsAppendix A: Bibliographies of Equilibrium Structures; Appendix B: Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses; Back cover |
| Record Nr. | UNINA-9910791787903321 |
| Boca Raton : , : CRC Press, , 2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto
| Equilibrium molecular structures : from spectroscopy to quantum chemistry / / edited by Jean Demaison, James E. Boggs, Attila G. Csaszar ; foreword by Harry Kroto |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Boca Raton, FL, : CRC Press, c2011 |
| Descrizione fisica | 1 online resource (290 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) |
DemaisonJ (Jean)
BoggsJames E. <1921-> CsaszarAttila G |
| Soggetto topico |
Molecular structure
Quantum chemistry |
| ISBN |
1-04-019612-8
0-429-09241-5 1-4398-1135-0 |
| Classificazione | SCI013000SCI013050SCI013060 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Front cover; Contents; Foreword; Editors; Contributors; Introduction; Principal Structures; Chapter 1. Quantum Theory of Equilibrium Molecular Structures; Chapter 2. The Method of Least Squares; Chapter 3. Semiexperimental Equilibrium Structures Computational Aspects; Chapter 4. Spectroscopy of Polyatomic Molecules; Chapter 5. Determination of the Structural Parameters from the Inertial Moments; Chapter 6. Determining Equilibrium Structures and Potential Energy Functions for Diatomic Molecules; Chapter 7. Other Spectroscopic Sources of Molecular Properties
Chapter 8. Structures Averaged over Nuclear MotionsAppendix A: Bibliographies of Equilibrium Structures; Appendix B: Sources for Fundamental Constants, Conversion Factors, and Atomic and Nuclear Masses; Back cover |
| Record Nr. | UNINA-9910968781503321 |
| Boca Raton, FL, : CRC Press, c2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular symmetry [[electronic resource] /] / David J. Willock
| Molecular symmetry [[electronic resource] /] / David J. Willock |
| Autore | Willock David J |
| Pubbl/distr/stampa | Chichester, UK, : John Wiley & Sons, 2009 |
| Descrizione fisica | 1 online resource (440 p.) |
| Disciplina |
541.22
541/.22 |
| Soggetto topico |
Molecular structure
Molecular theory Symmetry (Physics) Group theory Molecular spectroscopy |
| ISBN |
1-282-02825-1
9786612028250 0-470-85347-6 0-470-74741-2 0-470-74742-0 |
| Classificazione |
CHE 150f
CHE 158f CHE 160f VE 5700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Symmetry; Contents; Preface; 1 Symmetry Elements and Operations; 1.1 Introduction; 1.2 Symmetry Elements and Operations; 1.2.1 Proper Rotations: Cn; 1.2.2 The Plane of Symmetry: σ; 1.2.3 The Inversion Centre: i; 1.3 Examples of the Impact of Geometric Symmetry on Chemistry; 1.3.1 Oxygen Transfer via Metal Porphyrins; 1.3.2 Nuclear Magnetic Resonance: Chemical Equivalence; 1.4 Summary; 1.5 Self-Test Questions; Further Reading; 2 More Symmetry Operations and Products of Operations; 2.1 Introduction; 2.2 Background to Point Groups; 2.3 Closed Groups and New Operations
2.3.1 Products of Operations2.3.2 Fixed Symmetry Elements; 2.3.3 The Final Missing Operation, Improper Rotations: Sn; 2.3.4 Equivalences for Improper Rotation Operations; 2.4 Properties of Symmetry Operations; 2.4.1 Equivalent Operations and Equivalent Atoms; 2.4.2 The Inverse of an Operation; 2.4.3 The Order of the Product; Operations that Commute; 2.5 Chirality and Symmetry; 2.6 Summary; 2.7 Completed Multiplication Tables; 2.8 Self-Test Questions; 3 The Point Groups Used with Molecules; 3.1 Introduction; 3.2 Molecular Classification Using Symmetry Operations 3.3 Constructing Reference Models with Idealized Symmetry3.4 The Nonaxial Groups: Cs,Ci,C1; 3.4.1 Examples of Molecules for the Nonaxial Groups: Cs,Ci,C1; 3.5 The Cyclic Groups: Cn, Sn; 3.5.1 Examples of Molecules for the Cyclic Groups: Cn, Sn; 3.6 Axial Groups Containing Mirror Planes: Cnh and Cnv; 3.6.1 Examples of Molecules for Axial Groups Containing Mirror Planes: Cnh and Cnv; 3.7 Axial Groups with Multiple Rotation Axes: Dn, Dnd and Dnh; 3.7.1 Examples of Axial Groups with Multiple Rotation Axes: Dn,Dnd and Dnh; 3.8 Special Groups for Linear Molecules:C v and Dh 3.9 The Cubic Groups: Td and Oh3.10 Assigning Point Groups to Molecules; 3.11 Example Point Group Assignments; 3.11.1 Example 1: Conformations of Cyclohexane; 3.11.2 Example 2: Six-Coordinate Metal Complexes; 3.12 Self-Test Questions; 4 Point Group Representations, Matrices and Basis Sets; 4.1 Introduction; 4.2 Symmetry Representations and Characters; 4.2.1 Water, H2O, C2v; 4.2.2 Direct Products; 4.3 Multiplication Tables for Character Representations; 4.4 Matrices and Symmetry Operations; 4.5 Diagonal and Off-Diagonal Matrix Elements; 4.5.1 Ammonia, NH3, C3v 5.4 Properties of Point Groups and Irreducible Representations |
| Record Nr. | UNINA-9910146105703321 |
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Willock David J
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| Chichester, UK, : John Wiley & Sons, 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Molecular symmetry / / David J. Willock
| Molecular symmetry / / David J. Willock |
| Autore | Willock David J |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Chichester, UK, : John Wiley & Sons, 2009 |
| Descrizione fisica | 1 online resource (440 p.) |
| Disciplina |
541.22
541/.22 |
| Soggetto topico |
Molecular structure
Molecular theory Symmetry (Physics) Group theory Molecular spectroscopy |
| ISBN |
9786612028250
9781282028258 1282028251 9780470853474 0470853476 9780470747414 0470747412 9780470747421 0470747420 |
| Classificazione |
CHE 150f
CHE 158f CHE 160f VE 5700 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Molecular Symmetry; Contents; Preface; 1 Symmetry Elements and Operations; 1.1 Introduction; 1.2 Symmetry Elements and Operations; 1.2.1 Proper Rotations: Cn; 1.2.2 The Plane of Symmetry: σ; 1.2.3 The Inversion Centre: i; 1.3 Examples of the Impact of Geometric Symmetry on Chemistry; 1.3.1 Oxygen Transfer via Metal Porphyrins; 1.3.2 Nuclear Magnetic Resonance: Chemical Equivalence; 1.4 Summary; 1.5 Self-Test Questions; Further Reading; 2 More Symmetry Operations and Products of Operations; 2.1 Introduction; 2.2 Background to Point Groups; 2.3 Closed Groups and New Operations
2.3.1 Products of Operations2.3.2 Fixed Symmetry Elements; 2.3.3 The Final Missing Operation, Improper Rotations: Sn; 2.3.4 Equivalences for Improper Rotation Operations; 2.4 Properties of Symmetry Operations; 2.4.1 Equivalent Operations and Equivalent Atoms; 2.4.2 The Inverse of an Operation; 2.4.3 The Order of the Product; Operations that Commute; 2.5 Chirality and Symmetry; 2.6 Summary; 2.7 Completed Multiplication Tables; 2.8 Self-Test Questions; 3 The Point Groups Used with Molecules; 3.1 Introduction; 3.2 Molecular Classification Using Symmetry Operations 3.3 Constructing Reference Models with Idealized Symmetry3.4 The Nonaxial Groups: Cs,Ci,C1; 3.4.1 Examples of Molecules for the Nonaxial Groups: Cs,Ci,C1; 3.5 The Cyclic Groups: Cn, Sn; 3.5.1 Examples of Molecules for the Cyclic Groups: Cn, Sn; 3.6 Axial Groups Containing Mirror Planes: Cnh and Cnv; 3.6.1 Examples of Molecules for Axial Groups Containing Mirror Planes: Cnh and Cnv; 3.7 Axial Groups with Multiple Rotation Axes: Dn, Dnd and Dnh; 3.7.1 Examples of Axial Groups with Multiple Rotation Axes: Dn,Dnd and Dnh; 3.8 Special Groups for Linear Molecules:C v and Dh 3.9 The Cubic Groups: Td and Oh3.10 Assigning Point Groups to Molecules; 3.11 Example Point Group Assignments; 3.11.1 Example 1: Conformations of Cyclohexane; 3.11.2 Example 2: Six-Coordinate Metal Complexes; 3.12 Self-Test Questions; 4 Point Group Representations, Matrices and Basis Sets; 4.1 Introduction; 4.2 Symmetry Representations and Characters; 4.2.1 Water, H2O, C2v; 4.2.2 Direct Products; 4.3 Multiplication Tables for Character Representations; 4.4 Matrices and Symmetry Operations; 4.5 Diagonal and Off-Diagonal Matrix Elements; 4.5.1 Ammonia, NH3, C3v 5.4 Properties of Point Groups and Irreducible Representations |
| Record Nr. | UNINA-9910824487003321 |
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Willock David J
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| Chichester, UK, : John Wiley & Sons, 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910454802403321 |
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Udagawa Taro
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| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910778030803321 |
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Udagawa Taro
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| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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