Frontiers in Quantum Methods and Applications in Chemistry and Physics (eBook)

Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

M.A.C. Nascimento, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio (Herausgeber)

eBook Download: PDF

2015
289 Seiten
Springer International Publishing (Verlag)
978-3-319-14397-2 (ISBN)

Infos

This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular and condensed matter systems, each containing the most relevant material based on related topics. Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular and condensed matter systems (including bio and nano structures) are presented.

Inhalt

PTCP Aim and Scope 6
Preface 8
Contents 11
Obituary 17
Obituary 20
Part I Quantum Methodology 23
1 The Importance of Orbital Analysis 24
Abstract 24
1 Introduction 24
2 Computational Methods 28
3 Results and Discussion 29
3.1 Main Group Diatomics 30
3.2 S-Block Diatomics 33
3.3 Transition Metal Diatomics 35
3.3.1 ROHF Results 35
3.3.2 CR-CC(2,3) Results 41
3.3.3 DFT Results 43
4 Conclusion 47
Acknowledgments 48
References 48
2 A General Geometric Representation of Sphere-Sphere Interactions 50
Abstract 50
1 Introduction 50
2 Introduction to the Bispherical Coordinate System 52
3 Derivation of the Scaled Surface-to-Surface Separation 53
4 Graphical Representation of the Scaled Surface-to-Surface Separation 56
5 Conclusions 57
Acknowledgments 57
References 57
3 Understanding the Electronic Structure Properties of Bare Silver Clusters as Models for Plasmonic Excitation 58
Abstract 58
1 Introduction 59
2 Methods 61
2.1 RT-TDDFT 61
2.2 FD-TDDFT 63
3 Results and Discussion 64
3.1 Comparison of RT-TDDFT and FD-TDDFT 64
3.1.1 Optical Properties 64
3.1.2 Electronic State Density 65
3.1.3 Comparison of RT-TDDFT Results for Different Exchange-Correlation Functionals, Pseudopotentials, and Basis Set Descriptions 66
3.1.4 Size and Geometry of Clusters 68
4 Insights into Hot Electron Properties 69
5 Conclusions 71
Acknowledgments 72
References 72
Part II Structure and Properties 74
4 Optimized Perturbation Theory for Calculating the Hyperfine Line Shift and Broadening of Heavy Atoms in a Buffer Gas 75
Abstract 75
1 Introduction 75
2 Optimized Atomic Perturbation Theory and Advanced Kinetic Theory of Spectral Lines 78
3 Relativistic Many-Body Perturbation Theory with the Kohn-Sham Zeroth Approximation and the Dirac-Sturm Method 82
3.1 Relativistic Many-Body Perturbation Theory with the Kohn-Sham Zeroth Approximation 82
3.2 The Dirac-Sturm Approach 85
4 Shift and Broadening of Hyperfine Spectral Lines for Multielectron Atoms in an Atmosphere of a Buffer Gas 87
4.1 Shift and Broadening of the Thallium and Ytterbium Hyperfine Lines in an Atmosphere of the Inert Gas 87
4.2 Shift and Broadening of the Alkali Atom Hyperfine Lines in an Atmosphere of the Inert Gas 91
5 Conclusion 93
Acknowledgments 93
References 94
5 Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs 97
Abstract 97
1 Introduction 97
2 Calculation Methods 99
2.1 Density Functional Methods 100
2.2 Ab Initio Path Integral Molecular Dynamics (PIMD) 101
2.3 Vibrational Hamiltonian at Reduced Dimensions 103
3 Results and Discussion 104
3.1 An Intuitive Trend Based on a Static Picture 104
3.2 A Counter Intuitive Trend Arose from Quantum Nature 106
3.3 Possible Experimental Observables 107
4 Conclusion 108
Acknowledgments 108
References 109
6 Ab-Initio and DFT Study of the Muchimangin-B Molecule 110
Abstract 110
1 Introduction 111
2 Computational Details 111
3 Results 114
3.1 Results in Vacuo 114
3.2 Results in Solution 126
3.3 Adducts with Explicit Water Molecules 129
4 Discussion and Conclusions 132
References 132
7 Molecular Dynamics Analysis of FAAH Complexed with Anandamide 134
Abstract 134
1 Introduction 135
2 Methodology 136
3 Results and Discussion 137
3.1 Root Mean Square Deviation (RMSD) Analysis 138
3.2 Root Mean Square Fluctuation (RMSF) Analysis 138
3.3 SASA Analysis 140
4 Conclusions 145
Acknowledgments 146
References 146
Part III Molecular Dynamics 151
8 Intense Field Molecular Photodissociation: The Adiabatic Views 152
Abstract 152
1 Introduction 152
2 The Time-Dependent Wave-Equation 153
3 The Instantaneous Solutions 154
4 The Quasi-Adiabatic Solutions 156
5 The Solution of the Time-Dependent Schrödinger Equation 161
6 Conclusion 162
Acknowledgments 162
References 162
9 Photoionization Spectra and Ionization Potentials of Energetic Molecules 164
Abstract 164
1 Introduction 164
2 Methods 166
3 Results and Discussion 168
3.1 Nitromethane 168
3.2 The Photoionization Spectra of the Four Molecules 171
4 Conclusion 173
Acknowledgments 173
References 173
10 Theoretical Study of Coherent pi -Electron Rotations in a Nonplanar Chiral Aromatic Molecule Induced by Ultrafast Linearly Polarized UV Pulses 176
Abstract 176
1 Introduction 177
2 Coherent pi -Electron Angular Momentum and Current 178
2.1 Equations of Motion for pi -Electrons in a Pulsed Laser Field 178
2.2 Coherent Electric Angular Momentum and Current for a Chiral Aromatic Molecule with Two Aromatic Rings 179
3 Results and Discussion 182
3.1 Geometry and Excited States of (P)-2,22032-Biphenol 182
3.2 Creation of Coherent Two Electronic Excited States by the Linearly Polarized UV Laser Pulses 183
3.3 Four Initial Directional Patterns of Ring Currents and Angular Momentum 184
3.4 Time Evolution of Coherent Ring Currents 184
3.5 Time Dependent Angular Momentum for Three Types of Electron Coherence 187
3.6 Design of Ultrafast Multi-dimensional Quantum Switching 187
3.7 Coherent pi -Electron Rotations in Aromatic Chain Molecules 189
4 Summary and Conclusion 191
Acknowledgments 191
References 192
11 Full Quantum Calculations of the Diffusion Rate of Adsorbates 193
Abstract 193
1 Introduction 193
2 Theory and Methods 195
2.1 Dynamical Structure Factor 195
2.2 Models 196
2.3 Quantum Dynamics 197
3 Results 199
3.1 CO/Cu(100) System 199
3.1.1 Eigenvalues 199
3.1.2 Dynamical Structure Factors 201
3.1.3 Discussion 203
3.2 H/Pd(111) System 205
4 Conclusions 207
Acknowledgments 207
References 208
Part IV Fundamental Theory 210
12 Relativistic Quantum Chemistry: An Advanced Approach to the Construction of the Green Function of the Dirac Equation with Complex Energy and Mean-Field Nuclear Potential 211
Abstract 211
1 Introduction 212
2 Dirac Equation with Complex Energy: Fundamental Solutions 215
3 Non-Singular Nuclear Potential of the Dirac Equation: Relativistic Mean-Field and Fermi Models 217
4 Construction of the Optimal One-Quasi-Electron Representation 221
5 Procedure for Determination of the Second Fundamental Solution of the Dirac Equation and Anti-Wronscian 223
6 General Scheme of Calculation for a Three-Electron System 225
7 Calculation Results for Self-Energy Shifts to Atomic Level Energies: Li-like Ions 226
Acknowledgments 228
References 228
13 Spacetime-Based Foundation of Quantum Mechanics and General Relativity 232
Abstract 232
1 Introduction 232
2 Zero Point Energy and the Spacetime Field 233
3 Spacetime Model of a Fundamental Particle 238
4 Testing of the Particle Model 239
4.1 Energy and Angular Momentum Test 239
4.2 Curved Spacetime Test 240
4.3 Gravitational and Electrostatic Force Test 243
4.4 Unification of Forces 244
4.5 Point Particle Test 248
4.6 Inertia Test 250
5 Charge, Electric Fields and Black Holes 251
6 Summary and Conclusion 256
References 257
14 A Zero Energy Universe Scenario: From Unstable Chemical States to Biological Evolution and Cosmological Order 259
Abstract 259
1 Introduction 259
2 Conjugate Variables and Einstein's Law of Special Relativity 262
3 Einstein's Laws of General Relativity and the Schwarzschild Gauge 264
4 Gödel's Theorem and the Law of Self-Reference 266
5 Non-Hermitian Quantum Mechanics 271
6 Statistical Mechanics far from Equilibrium---Off-Diagonal Long-Range Order 273
7 The Liouville Equation and the Prigogine Energy Operator 276
8 Free Energy Configurations and the Correlated Dissipative Ensemble, CDE 279
9 The CDE as a Spatio-Temporal Mnemonic Configuration, STEM 282
10 The Poisson Distribution and its Implication for STEM 285
11 Memory and Communication on Channel SELF 287
12 Conclusion 290
Acknowledgments 294
References 294
Index 297

Produkt-Details

• Erscheint lt. Verlag: 2.4.2015
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Reihe/Serie: Progress in Theoretical Chemistry and Physics
• Zusatzinfo: XXIII, 289 p. 80 illus., 27 illus. in color.
• Verlagsort: Cham
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Biologie
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Technik
• Schlagworte: atomistic modeling • International Workshop on Quantum • Modeling of Biomaterials • Modeling of Nanomateials • Molecular Modelling • multiscale modelling • QSCP XVIII • Quantum Chemistry • quantum mechanics • Systems in Chemistry, Physics, and Biology
• ISBN-10: 3-319-14397-2 / 3319143972
• ISBN-13: 978-3-319-14397-2 / 9783319143972