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Molecular Hamiltonian
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Details
In atomic, molecular, and optical physics as well as in quantum chemistry, molecular Hamiltonian is the name given to the Hamiltonian representing the energy of the electrons and nuclei in a molecule. This Hermitian operator and the associated Schrödinger equation play a central role in computational chemistry and physics for computing properties of molecules and aggregates of molecules, such as conductivity, optical, and magnetic properties, and reactivity. The bricks of the molecule are the nuclei, characterized by their atomic number, Z, while the electrons, which have negative elementary charge,q, are its mortar. The charge of a nucleus is Zq. Electrons and nuclei are, to a very good approximation, point charges and point masses. The molecular Hamiltonian is a sum of several terms: its major terms are the kinetic energies of the electrons and the Coulomb (electrostatic) interactions between the two kinds of charged particles. The Hamiltonian that contains only the kinetic energies of electrons and nuclei, and the Coulomb interactions between them, is known as the Coulomb Hamiltonian.
Weitere Informationen
- Allgemeine Informationen
- GTIN 09786130299743
- Editor Frederic P. Miller, Agnes F. Vandome, John McBrewster
- Sprache Englisch
- Genre Chemie
- Größe H220mm x B150mm x T18mm
- Jahr 2010
- EAN 9786130299743
- Format Fachbuch
- ISBN 978-613-0-29974-3
- Titel Molecular Hamiltonian
- Untertitel Quantum chemistry, Hamiltonian (quantum mechanics), Energy, Electron, Atomic nucleus, Molecule, Self-adjoint operator, Schrödinger equation, Computational chemistry, Optics, Magnetis, Atomic number
- Gewicht 469g
- Herausgeber Alphascript Publishing
- Anzahl Seiten 304
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