Molecular orbital and valence bond methods for obtaining approximate electronic wavefunctions are described. Techniques developed for analyzing molecular charge densities are presented together with applications to specific examples. Fundamental concepts of density functional theory and methods derived for the calculation of static properties of molecules are discussed.
Titolo: | MOLECULAR ENERGETICS: VALENCE BOND AND MOLECULAR ORBITAL METHODS. DENSITY FUNCTIONAL THEORY OF ATOMS AND MOLECULES. |
Autore/i: | COLLE, RENATO |
Autore/i Unibo: | |
Anno: | 2004 |
Titolo del libro: | Fundamentals of Chemistry, Vol.1, from Encyclopedia of Life Support Systems (EOLSS), Developed under the Auspices of the UNESCO, Eolss Publishers, Oxford ,UK, [http://www.eolss.net] |
Pagina iniziale: | 300 |
Pagina finale: | 330 |
Abstract: | Molecular orbital and valence bond methods for obtaining approximate electronic wavefunctions are described. Techniques developed for analyzing molecular charge densities are presented together with applications to specific examples. Fundamental concepts of density functional theory and methods derived for the calculation of static properties of molecules are discussed. |
Data prodotto definitivo in UGOV: | 10-ott-2005 |
Appare nelle tipologie: | 2.05 Voce in dizionario o enciclopedia |
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