Advances in the Theory of Atomic and Molecular Systems (eBook)

Dynamics, Spectroscopy, Clusters, and Nanostructures

Piotr Piecuch, Jean Maruani, Gerardo Delgado-Barrio, Stephen Wilson (Herausgeber)

eBook Download: PDF

2009 | 2009
XII, 288 Seiten
Springer Netherland (Verlag)
978-90-481-2985-0 (ISBN)

Infos

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled 'Dynamics, Spectroscopy, Clusters, and Nanostructures') deals with the topics of 'Quantum Dynamics and Spectroscopy', 'Complexes and Clusters', and 'Nanostructures and Complex Systems'.

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

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Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled "e;Dynamics, Spectroscopy, Clusters, and Nanostructures"e;) deals with the topics of "e;Quantum Dynamics and Spectroscopy"e;, "e;Complexes and Clusters"e;, and "e;Nanostructures and Complex Systems"e;.This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Inhalt

Progress in Theoretical Chemistry and Physics 6
Preface 8
Contents 11
Part I: Quantum Dynamics and Spectroscopy 13
Quantum Theory in Terms of Cumulant Variables 14
1 Introduction 15
2 Theoretical Background 16
3 Applications 28
4 Summary 42
References 44
Nonclassical Phase Space Jumps and Optimal Spawning 46
1 Introduction 46
2 Surface Hopping, Jumping, and Spawning 47
3 Results and Discussion 51
4 Conclusions 55
References 55
On the Differential Cross Sections in Complex- Forming Atom– Diatom Reactive Collisions 57
1 Introduction 57
2 Nuclear Physics 58
3 Molecular Physics 62
4 Selected Examples of Atom–Diatom Reactions 67
5 Conclusions 73
References 74
Shared Memory Parallelization of the Multiconfiguration Time- Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the ProtonatedWater Dimer 77
1 Introduction 77
2 Equations of Motion and Runtime Distribution 78
3 Shared Memory Parallelization of the A-Vector Propagation and the Mean- Field Computation 79
4 Shared Memory Parallelization of the SPF Propagation 80
5 Implementation Details 80
6 Results 82
7 Dynamics and Infrared Spectrum of the Zundel Cation 84
8 Conclusions 89
References 90
Structural Properties and Torsional Dynamics of Peroxides and Persulfides 91
1 Introduction 92
2 Structural and Energetic Aspects of Peroxides and Persulfides 93
Cis 96
Trans 96
3 Torsional Modes 101
4 Intramolecular and Intermolecular Chirality Changing Processes 105
5 Remarks and Conclusion 108
References 109
Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules 112
1 Introduction 112
2 Theoretical Spectroscopy of Inner-Shell Electronic Processes 113
3 Photochemistry of Organic Light-Emitting Diodes and Biological Chemosensor 126
4 Summary 131
References 132
Electron-ß-Nuclear Spectroscopy of Atoms and Molecules and Chemical Bond Effect on the ß-Decay Parameters 134
1 Introduction 135
2 Calculation Method in a Theory of the 137
decay 137
and Cooperative Electron- 137
Nuclear Processes 137
3 Study of the Electronic Rearrangement Induced by Nuclear 144
Transmutation: the 144
Decay 144
of 144
4 Theory of the Chemical Environment Effect on the 147
Decay 147
Parameters 147
5 Concluding Remarks and Future Perspectives 153
References 155
Part II: Complexes and Clusters 161
Quantum Chemical Approach to Interatomic Decay Rates in Clusters 162
1 Introduction 163
2 Born–Oppenheimer Picture of Interatomic Decay 166
3 ICDWidths by Fano–ADC–Stieltjes Method 169
4 ICD in Doubly Ionized Clusters 178
( 179
2)- 179
5 Decay Widths of Inner-Shell-Excited Systems by Fano– ADC– Stieltjes Method 181
6 Outlook 184
References 186
Spectroscopy of Atoms in Liquid Helium Environment: A Theoretical Perspective 189
1 Introduction 189
2 Theoretical Developments 191
References 204
Level-Structure and Magnetic Properties from One- Electron Atoms to Clusters with Delocalized Electronic Orbitals: Shell Models for Alkali Trimers 207
1 Introduction 207
2 Computational Details 209
3 Shell Models 214
4 Conclusion 220
References 220
Part III: Nanostructures and Complex Systems 222
Influence of the Level of Protonation on the Geometry and the Electronic Structure of Emeraldine Oligomers 223
1 Introduction 224
2 Computational Details 225
3 Results and Discussion 229
4 Summary 253
References 254
Quantum Mechanical Examination of Optical Absorption Spectra of Silver Nanorod Dimers 256
1 Introduction 256
2 Computational Methods 258
3 Results and Discussion 259
4 Conclusions 266
References 267
On the Electronic Spectra of a Molecular Bridge Under Non- Equilibrium Electric Potential Conditions 268
1 Introduction 268
2 Modeling Spectra of Open Channels under Bias Conditions 270
3 Linear Response of an Open System: Full-Frequency Space Electronic Equation of Motion 271
4 Concluding Comments 278
References 279
Index 281

Produkt-Details

• Erscheint lt. Verlag: 30.9.2009
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Zusatzinfo: XII, 288 p.
• Verlagsort: Dordrecht
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
• Themenwelt: Technik
• Schlagworte: chemical physics • Cluster • Collision • Conical Intersections • cross section • Electronic Structure Calculations • Many Body Perturbation Theory • Molecule • Quantum Theory • Spectra • Wavefuntions
• ISBN-10: 90-481-2985-0 / 9048129850
• ISBN-13: 978-90-481-2985-0 / 9789048129850