Quantum Science: The Frontier of Physics and Chemistry

Preface
Contents
About the Editor
Quantum Electronic Structure
Quantum Spin Memory Using Inverse Copper Oxide Cluster—Spin Configurations Unpredicted from Ligand Field Theory
1 Quantum Mechanics in 3d Orbital
1.1 Quantum Expression of 3d Orbital
1.2 Gaussian-Type Quantum Wave Function
1.3 Ligand Field Theory
2 Molecular Orbital Analysis
2.1 Molecular Orbital Calculation
2.2 Chemical Bonding Rule
3 OCuO Cluster
3.1 3d3x2-r2 Type Spin Configuration
3.2 3dz2-y2 Type Spin Configuration
3.3 3d Orbital Energy-Splitting
4 Inverse Cu4O4 Cluster
4.1 3d3x2-r2 Type Spin Configuration
4.2 3dz2-x2 Type Spin Configuration
4.3 Comparison with Cu–O-Cu System
4.4 Comparison with Two Quintet Spin Configurations
4.5 Barrier Effect in O–Cu–O System
5 Conclusions and Future: Quantum Spin Memory
References
Characteristic Fermi Surface Properties in ff-Electron Systems
1 Introduction
2 Experimental Procedure
3 Combined Phenomenon Involving the Doniach Phase Diagram and Sharp Valence Crossover in CeRhInSubscript 55 and EuCuSubscript 22GeSubscript 22
3.1 CeRhInSubscript 55
3.2 EuCuSubscript 22GeSubscript 22
4 Noncentrosymmetric Compounds of CeIrSiSubscript 33 and EuPtSi
4.1 CeIrSiSubscript 33
4.2 EuPtSi
5 Summary
6 Outlook
References
Quantum Dynamics
Chemical Reaction Kinetics and Dynamics Re-Considered: Exploring Quantum Stereodynamics—From Line to Plane Reaction Pathways and Concerted Interactions
1 General Introduction
1.1 Arrhenius Equation Re-Considered
2 Rate Equations Re-Considered
3 Unimolecular Reaction Theory Re-Considered
4 Chemical Kinetics Toward Quantum Stereodynamics
5 Topical Examples for Current Status of Chemical Reaction Dynamics
6 Topic 1: UV Photodissociation of Halothane in a Focused Molecular Beam: Space-Speed Slice-Imaging of Competitive Bond Breaking Into Spin–Orbit Selected Chlorine and Bromine Atoms
6.1 Introduction
6.2 Experimental Method
6.3 Results and Discussion
6.4 Conclusions and Future Remarks
7 Topic 2: Roaming Dynamics in Some Cases of Carbonyl Compounds
7.1 Introduction
7.2 Methyl Formate: Roaming Via a Conical Intersection
7.3 Aliphatic Aldehydes: Roaming Through a Loose Complex Structure
7.4 Concluding Remarks
8 Topic 3: The Pathway Discrimination of Gas Phase Unimolecular Dissociation by Dynamical Model: The Recent Developments
8.1 Introduction
8.2 Computational Methods
8.3 Case Study: Photodissociation of Methyl Formate Under 248 nm Photolysis
8.4 Discussion
8.5 Conclusion
9 Topic 4: 2D Spatially Oriented Molecules and Chiral Discrimination Via Photodissociation Using 2D Imaging and Hexapole Techniques
9.1 Introduction
9.2 Theory
9.3 Experiments
9.4 Summary and Conclusions
10 Topic 5: Electrostatic Hexapoles in the Study of Stereo-Directed Dynamics Processes of Interest in Astrochemistry
10.1 Introduction
10.2 Background
10.3 Hexapole Orientation of Propylene Oxide
10.4 Conformer State-Selection on 2-Butanol
10.5 The Hexapolar Technique Applied to Astrochemistry
10.6 Final Remarks
11 Topic 6: Impact-Parameter-Dependent Analysis of the Trajectory Pattern for the H + H2 Exchange Reaction at T = 3 K and 300 K: Interconnecting the Trajectory Reactivity with the Time-Dependent Interaction Potential Energy and the Roaming-Like Libration Motion at Cold Temperature
11.1 Introduction
11.2 Methodology
11.3 Results and Discussion
12 Concluding Remarks
References
Quantum Theory
Solution for Lithium Problem from Supersymmetric Standard Model
1 Introduction
2 Review on Standard Big-Bang Nucleosynthesis
2.1 Thermal History of the Universe
2.2 Big-Bang Nucleosynthesis: Theory
2.3 Theoretical Prediction of the Abundances and the Dependence of Parameters
2.4 Big-Bang Nucleosynthesis: Observation
2.5 The Superscript 77Li Problem
3 Minimal Supersymmetric Standard Model (MSSM)
4 Long-Lived Charged Massive Particle
4.1 Long-Lived Slepton
4.2 Number Density of the NLSP Slepton at the BBN Era
5 Non-standard Nuclear Reactions
5.1 Internal Conversion
5.2 Spallation Reactions and Slepton Catalyzed Fusion
6 Numerical Result and Favored Parameter Space
7 Verification of the Scenario with Dark Matter Search
7.1 Formalism of the Effective Action for Non-relativistic Particle
7.2 S-Wave Annihilation Cross Section of Dark Matter
7.3 Results of the Dark Matter Research
8 Summary
References
Elements of Theory of Angular Moments as Applied to Diatomic Molecules and Molecular Spectroscopy
1 Introduction
2 Molecular Rotators
2.1 Prerequisites for Molecular Rotators
2.2 Rigid Molecular Rotators
2.3 Centrifugal Perturbations and Oscillatory–Rotational Interactions
2.4 “Oscillatory” Angular Moment in a Linear Molecule
2.5 Diatomic Molecule with Identical Nuclei
3 Diatomic Molecules with Electronic Angular Moments
3.1 Coordinates. General Integrals of Motion
3.2 Adiabatic Approximation
3.3 Electronic Wave Function Symmetry
3.4 The Angular Momentum of the Molecule. Accounting the Orbital Angular Momentum of Electrons
3.5 Equation for the Nuclear Wave Function
3.6 The Total Wave Function of a Molecule for the Case S = 0
3.7 Oscillatory and Rotational Energy of the Molecule
3.8 Symmetries of the Total Wave Function. Parity
3.9 Λ-Doubling
4 Application of Theory
4.1 Forces of Radiation Transition Lines in the Spectra of Rotators
4.2 Matrix Elements for Rotational Transitions of a Symmetric Rotator
4.3 Matrix Elements for Rotational Transitions of an Asymmetric Rotator
4.4 Matrix Elements for Rotational Transitions of a Linear Rotator
4.5 Line Strengths of Electrical Dipole Transitions Between Rotational Levels of Diatomic Molecules
5 Conclusions
References
Emission and Absorption of Photons in Quantum Transitions. Coherent States
1 Emission and Absorption of Photons at Transitions Between Discrete Energy Levels
1.1 General Definitions of the Probabilities of Quantum Transitions
1.2 Dipole Transitions
2 Coherent States
2.1 Hamiltonian of Coherent States
2.2 Determination of Coherent States
2.3 Orthogonality, Normalization and Completeness of Coherent States
2.4 Uncertainty Relation
2.5 Coordinate Representation of the Hamiltonian and Coherent States
2.6 Exact Solution of the Time-Dependent Problem of the Interaction of Radiation with Matter
2.7 Heisenberg Representation
References
Magnetic Ordering in a System of Identical Particles with Arbitrary Spin
1 Introduction
2 General Prerequisites and Provisions of the Theory of Angular Momentum
2.1 Turn Operator
2.2 Angular Momentum Conservation
2.3 Angular Momentum in Quantum Mechanics
2.4 Addition of Angular Momenta in Quantum Mechanics. The Wigner–Eckart Theorem
3 Spin Hamiltonian of Identical Particles with Arbitrary Spin
3.1 Interaction in a System of Two Identical Particles with Spin
3.2 Spin Hamiltonian of a System of Identical Particles
4 Applications of Spin Hamiltonians
4.1 Antiferromagnetic Ordering in a Chain of Identical Particles with Spin s = 1
4.2 Spin Waves and Spin Dark–Bright Soliton in the Spin-1 Chain
4.3 Ground States of an Isotropic Magnetic System of Particles with Spin s = 3/2
Appendix 1: Variational Heisenberg Model for the Spin-1/2 System
Appendix 2: Ising Model for the Spin-1/2 Chain
References
Quantum Computational Method
Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4-17 Benchmark with Up to k Functions
1 Introduction
1.1 Electron Correlation and the Correlation Energy
1.2 Coupled Cluster Theory
1.3 Broader Context of the Problem
1.4 Decomposition of the Total Atomization Energy
1.5 Gaussian Basis Sets
1.6 Basis Set Extrapolation
2 Computational Methods
3 Results and Discussion
3.1 Convergence in a Model System: Neon Atom
3.2 Convergence and Basis Set Extrapolation for W4-17
4 Conclusions
5 Future Outlook
References