Chemistry at the Frontier with Physics and Computer Science : Theory and Computation /

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical exam...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Rampino, Sergio
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge, MA : Elsevier, [2022]
Temas:
Chemistry, Physical and theoretical.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front Cover
  • Chemistry at the Frontier with Physics and Computer Science
  • Copyright
  • Contents
  • Biography
  • Preface
  • 1 Introduction and scope
  • 1.1 Introduction and scope
  • 1.2 Notation and conventions
  • Part I Physics and chemistry
  • 2 The physics of molecular systems
  • 2.1 Classical and quantum mechanics
  • 2.2 The Schr�odinger equation and the molecular Hamiltonian
  • 2.3 The Born-Oppenheimer approximation
  • 3 Chemical concepts and their physical counterpart
  • 3.1 Reductionism, emergentism, or fusionism?
  • 3.2 Chemical reactions
  • 3.3 Chemical bonding
  • 4 A brief historical account
  • Part II Nuclear dynamics and chemical reactions
  • 5 Reactive collisions
  • 5.1 Atom-diatom collisions
  • 5.2 The experimental perspective: crossed molecular beams
  • 5.3 The chemistry of the interstellar medium
  • 6 The potential-energy surface
  • 6.1 Analytical formulations of the potential-energy surface
  • 6.2 Configuration-space sampling
  • 6.3 Visualization and analysis: the H + H2 reaction
  • 7 Theoretical treatments
  • 7.1 Classical trajectories
  • 7.2 The quantum approach
  • 7.3 Wavepacket methods
  • 8 From theory to computing: collinear reactive scattering with real wavepackets
  • 8.1 The real-wavepacket method
  • 8.2 Computational aspects
  • 8.3 The vibrational eigenvalue problem
  • 9 From reaction dynamics to chemical kinetics
  • 9.1 The reaction rate constant
  • 9.2 Kinetic treatment of astrochemical reactions
  • 9.3 Master-equation approaches
  • 10 Application: C + CH+ -> C2+ + H: an astrochemical reaction
  • 10.1 The C + CH+ -> C2+ + H reaction
  • 10.2 The potential-energy surface
  • 10.3 Dynamics and kinetics
  • 11 Towards complexity
  • 11.1 Approximate quantum methods
  • 11.2 Molecular dynamics and stochastic approaches
  • 11.3 Beyond the Born-Oppenheimer approximation
  • Part III Electronic structure and chemical bonding
  • 12 The wavefunction and the electron density
  • 12.1 The Hartree-Fock model
  • 12.2 The electronic correlation
  • 12.3 Density-functional theory
  • 13 From theory to computing: the Hartree-Fock model
  • 13.1 The Roothaan-Hall equations
  • 13.2 Self-consistent field procedure
  • 13.3 Basis functions and one- and two-electron integrals
  • Overlap integrals
  • Kinetic-energy integrals
  • Nuclear-attraction integrals
  • Electronic-repulsion integrals
  • 14 The atom and the bond
  • 14.1 Partitioning schemes
  • Voronoi tessellation
  • Mulliken population analysis
  • Hirshfeld partitioning scheme
  • 14.2 The quantum theory of atoms in molecules
  • 14.3 Charge-redistribution analysis
  • 15 From theory to computing: analyzing the electron-charge redistribution
  • 15.1 Object-based programming
  • 15.2 Working with discretized electron densities
  • 15.3 Implementation notes
  • 16 Application: donation and backdonation in coordination chemistry
  • 16.1 The metal-carbonyl coordination bond

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