Molecular Interactions

Name: Molecular Interactions | Concepts and Methods
Brand: Wiley
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Concepts and Methods

David A. Micha(Autor*in)

Wiley (Verlag)

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Erschienen am 18. November 2019

400 Seiten

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Inhalt

Intro
Title Page
Copyright Page
Contents
Preface
Chapter 1 Fundamental Concepts
1.1 Molecular Interactions in Nature
1.2 Potential Energies for Molecular Interactions
1.2.1 The Concept of a Molecular Potential Energy
1.2.2 Theoretical Classification of Interaction Potentials
1.2.2.1 Small Distances
1.2.2.2 Intermediate Distances
1.2.2.3 Large Distances
1.2.2.4 Very Large Distances
1.3 Quantal Treatment and Examples of Molecular Interactions
1.4 Long-Range Interactions and Electrical Properties of Molecules
1.4.1 Electric Dipole of Molecules
1.4.2 Electric Polarizabilities of Molecules
1.4.3 Interaction Potentials from Multipoles
1.5 Thermodynamic Averages and Intermolecular Forces
1.5.1 Properties and Free Energies
1.5.2 Polarization in Condensed Matter
1.5.3 Pair Distributions and Potential of Mean-Force
1.6 Molecular Dynamics and Intermolecular Forces
1.6.1 Collisional Cross Sections
1.6.2 Spectroscopy of van der Waals Complexes and of Condensed Matter
1.7 Experimental Determination and Applications of Interaction Potential Energies
1.7.1 Thermodynamics Propertiesthermodynamics properties
1.7.2 Spectroscopyspectroscopy and Diffraction Properties
1.7.3 Molecular Beammolecular beams and Energy Deposition Properties
1.7.4 Applicationstechnological applications of Intermolecular Forces
References
Chapter 2 Molecular Properties
2.1 Electric Multipoles of Molecules
2.1.1 Potential Energy of a Distribution of Charges
2.1.2 Cartesian Multipoles
2.1.3 Spherical Multipolesspherical multipoles
2.1.4 Charge Distributions for an Extended System
2.2 Energy of a Molecule in an Electric Field
2.2.1 Quantal Perturbation Treatment
2.2.2 Static Polarizabilities
2.3 Dynamical Polarizabilities
2.3.1 General Perturbation
2.3.2 Periodic Perturbation Field
2.4 Susceptibility of an Extended Molecule
2.5 Changes of Reference Frame
2.6 Multipole Integrals from Symmetry
2.7 Approximations and Bounds for Polarizabilities
2.7.1 Physical Models
2.7.2 Closure Approximationclosure approximation and Sum Rules
2.7.3 Upper and Lower Bounds
References
Chapter 3 Quantitative Treatment of Intermolecular Forces
3.1 Long Range Interaction Energies from Perturbation Theory
3.1.1 Interactions in the Ground Electronic States
3.1.2 Interactions in Excited Electronic States and in Resonance
3.2 Long Range Interaction Energies from Permanent and Induced Multipoles
3.2.1 Molecular Electrostatic Potentials
3.2.2 The Interaction Potential Energy at Large Distances
3.2.3 Electrostatic, Induction, and Dispersion Forces
3.2.4 Interacting Atoms and Molecules from Spherical Components of Multipoles
3.2.5 Interactions from Charge Densities and their Fourier Components
3.3 Atom-Atom, Atom-Molecule, and Molecule-Molecule Long-Range Interactions
3.3.1 Example of Li++Ne
3.3.2 Interaction of Oriented Molecular Multipoles
3.3.3 Example of Li++HF
3.4 Calculation of Dispersion Energies
3.4.1 Dispersion Energies from Molecular Polarizabilities
3.4.2 Combination Rules
3.4.3 Upper and Lower Bounds
3.4.4 Variational Calculation of Perturbation Terms
3.5 Electron Exchange and Penetration Effects at Reduced Distances
3.5.1 Quantitative Treatment with Electronic Density Functionals
3.5.2 Electronic Rearrangement and Polarization
3.5.3 Treatments of Electronic Exchange and Charge Transfer
3.6 Spin-orbit Couplings and Retardation Effects
3.7 Interactions in Three-Body and Many-Body Systems
3.7.1 Three-Body Systems
3.7.2 Many-Body Systems
References
Chapter 4 Model Potential Functions
4.1 Many-Atom Structures
4.2 Atom-Atom Potentials
4.2.1 Standard Models and Their Relations
4.2.2 Combination Rules
4.2.3 Very Short-Range Potentials
4.2.4 Local Parametrization of Potentials
4.3 Atom-Molecule and Molecule-Molecule Potentials
4.3.1 Dependences on Orientation Angles
4.3.2 Potentials as Functionals of Variable Parameters
4.3.3 Hydrogen Bonding
4.3.4 Systems with Additive Anisotropic Pair-Interactions
4.3.5 Bond Rearrangements
4.4 Interactions in Extended (Many-Atom) Systems
4.4.1 Interaction Energies in Crystals
4.4.2 Interaction Energies in Liquids
4.5 Interaction Energies in a Liquid Solution and in Physisorption
4.5.1 Potential Energy of a Solute in a Liquid Solution
4.5.2 Potential Energies of Atoms and Molecules Adsorbed at Solid Surfaces
4.6 Interaction Energies in Large Molecules and in Chemisorption
4.6.1 Interaction Energies Among Molecular Fragments
4.6.2 Potential Energy Surfaces and Force Fields in Large Molecules
4.6.3 Potential Energy Functions of Global Variables Parametrized with Machine Learning Procedures
References
Chapter 5 Intermolecular States
5.1 Molecular Energies for Fixed Nuclear Positions
5.1.1 Reference Frames
5.1.2 Energy Density Functionals for Fixed Nuclei
5.1.3 Physical Contributions to the Energy Density Functional
5.2 General Properties of Potentials
5.2.1 The Electrostatic Force Theorem
5.2.2 Electrostatic Forces from Approximate Wavefunctions
5.2.3 The Example of Hydrogenic Moleculeshydrogenic molecules
5.2.4 The Virial Theorem
5.2.5 Integral Form of the Virial Theorem
5.3 Molecular States for Moving Nuclei
5.3.1 Expansion in an Electronic Basis Set
5.3.2 Matrix Equations for Nuclear Amplitudes in Electronic States
5.3.3 The Flux Function and Conservation of Probability
5.4 Electronic Representations
5.4.1 The Adiabatic Representation
5.4.2 Hamiltonian and Momentum Couplings from Approximate Adiabatic Wavefunctions
5.4.3 Nonadiabatic Representations
5.4.4 The Two-state Case
5.4.5 The Fixed-nuclei, Adiabatic, and Condon Approximations
5.5 Electronic Rearrangement for Changing Conformations
5.5.1 Construction of Molecular Electronic States from Atomic States: Multistate Cases
5.5.2 The Noncrossing Rule
5.5.3 Crossings in Several Dimensions: Conical Intersections and Seams
5.5.4 The Geometrical Phase and Generalizations
References
Chapter 6 Many-Electron Treatments
6.1 Many-Electron States
6.1.1 Electronic Exchange and Charge Transfer
6.1.2 Many-Electron Descriptions and Limitations
6.1.3 Properties and Electronic Density Matrices
6.1.4 Orbital Basis Sets
6.2 Supermolecule Methods
6.2.1 The Configuration Interaction Procedure for Molecular Potential Energies
6.2.2 Perturbation Expansions
6.2.3 Coupled-Cluster Expansions
6.3 Many-Atom Methods
6.3.1 The Generalized Valence-Bond Method
6.3.2 Symmetry-Adapted Perturbation Theory
6.4 The Density Functional Approach to Intermolecular Forces
6.4.1 Functionals for Interacting Closed- and Open-Shell Molecules
6.4.2 Electronic Exchange and Correlation from the Adiabatic-Connection Relation
6.4.3 Issues with DFT, and the Alternative Optimized Effective Potential Approach
6.5 Spin-Orbit Couplings and Relativistic Effects in Molecular Interactions
6.5.1 Spin-Orbit Couplings
6.5.2 Spin-Orbit Effects on Interaction Energies
References
Chapter 7 Interactions Between Two Many-Atom Systems
7.1 Long-range Interactions of Large Molecules
7.1.1 Interactions from Charge Density Operators
7.1.2 Electrostatic, Induction, and Dispersion Interactions
7.1.3 Population Analyses of Charge and Polarization Densities
7.1.4 Long-range Interactions from Dynamical Susceptibilities
7.2 Energetics of a Large Molecule in a Medium
7.2.1 Solute-Solvent Interactionssolute-solvent interactions
7.2.2 Solvation Energetics for Short Solute-Solvent Distances
7.2.3 Embedding of a Molecular Fragment and the QM/MM Treatment
7.3 Energies from Partitioned Charge Densities
7.3.1 Partitioning of Electronic Densities
7.3.2 Expansions of Electronic Density Operators
7.3.3 Expansion in a Basis Set of Localized Functions
7.3.4 Expansion in a Basis Set of Plane Waves
7.4 Models of Hydrocarbon Chains and of Excited Dielectrics
7.4.1 Two Interacting Saturated Hydrocarbon Compounds: Chains and Cyclic Structures
7.4.2 Two Interacting Conjugated Hydrocarbon Chains
7.4.3 Electronic Excitations in Condensed Matter
7.5 Density Functional Treatments for All Ranges
7.5.1 Dispersion-Corrected Density Functional Treatments
7.5.2 Long-range Interactions from Nonlocal Functionals
7.5.3 Embedding of Atomic Groups with DFT
7.6 Artificial Intelligence Learning Methods for Many-Atom Interaction Energies
References
Chapter 8 Interaction of Molecules with Surfaces
8.1 Interaction of a Molecule with a Solid Surface
8.1.1 Interaction Potential Energies at Surfaces
8.1.2 Electronic States at Surfaces
8.1.3 Electronic Susceptibilities at Surfaces
8.1.4 Electronic Susceptibilities for Metals and Semiconductors
8.2 Interactions with a Dielectric Surface
8.2.1 Long-range Interactions
8.2.2 Short and Intermediate Ranges
8.3 Continuum Models
8.3.1 Summations Over Lattice Cell Units
8.3.2 Surface Electric Dipole Layers
8.3.3 Adsorbate Monolayers
8.4 Nonbonding Interactions at a Metal Surface
8.4.1 Electronic Energies for Varying Molecule-Surface Distances
8.4.2 Potential Energy Functions and Physisorption Energies
8.4.3 Embedding Models for Physisorption
8.5 Chemisorption
8.5.1 Models of Chemisorption
8.5.2 Charge Transfer at a Metal Surface
8.5.3 Dissociation and Reactions at a Metal Surface from Density Functionals
8.6 Interactions with Biomolecular Surfaces
References
Index
EULA

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