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Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method
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Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method
Einar Lindholm, Leif Asbrink (Broschiert, Englisch)
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Beschreibung
This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The… reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way. 53,49 €
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Technische Daten
Erscheinungsdatum
01.07.1985
Sprache
Englisch
EAN
9783540156598
Herausgeber
Springer Berlin
Serien- oder Bandtitel
Lecture Notes in Chemistry
Sonderedition
Nein
Autor
Einar Lindholm, Leif Asbrink
Seitenanzahl
290
Einbandart
Broschiert
Schlagwörter
Energies, Extension, Orbitals, knowledge, mathematics, complexity
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PNRA - Chemoinformatik
TBJ - Mathematik für Ingenieure
GPFC - Kybernetik und Systemtheorie
UYQ - Künstliche Intelligenz
Höhe
244 mm
Breite
17 cm
Transparenz & Sicherheit
Hersteller: Springer, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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