Ideas of quantum chemistry. Volume 1, From quantum physics to chemistry /

"Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most importa...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Piela, Lucjan, 1943- (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam, Netherlands : Elsevier, [2020]
Edición:Third edition.
Temas:
Quantum chemistry.
Chimie quantique.
Quantum chemistry
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Introduction
  • The magic of quantum mechanics
  • The Schr�odinger equation
  • Beyond the Schr�odinger equation
  • Exact solutions - our beacons
  • Three fundamental approximate methods
  • A key concept of molecular 3d structure: separation of electronic and nuclear motions
  • Motion of nuclei
  • Orbital model of electronic motion in atoms and molecules
  • Appendices. Reminding matrices and determinants. A few words on spaces, vectors, and functions
  • Group theory in spectroscopy
  • A two-state model
  • Dirac delta function
  • Translation versus momentum and rotation versus angular momentum
  • Vector and scalar potentials
  • Optimal wave function for the hydrogen-like atom
  • The virial theorem
  • Space- and body-fixed coordinate systems
  • Orthogonalization
  • Diagonalization of a matrix
  • Secular equation (H- [epsilon]S) c=0
  • Slater-Condon rules
  • Lagrange multipliers method
  • Penalty function method
  • Molecular integrals with gaussian-type orbitals 1s
  • Singlet and triplet states for two electrons
  • The hydrogen molecular ion in the simplest atomic basis set
  • T dipole moment of a lone pair
  • Acronyms and their explanation.

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