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Molecular Interactions : Concepts and Methods.

By: Material type: TextTextPublisher: Newark : John Wiley & Sons, Incorporated, 2020Copyright date: ©2020Edition: 1st edDescription: 1 online resource (402 pages)Content type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781119319023
Subject(s): Genre/Form: Additional physical formats: Print version:: Molecular InteractionsDDC classification:
  • 541/.224
LOC classification:
  • QD461 .M534 2020
Online resources:
Contents:
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.
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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.

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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2024. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.

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