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.
MOLECULAR ENERGETICS: VALENCE BOND AND MOLECULAR ORBITAL METHODS. DENSITY FUNCTIONAL THEORY OF ATOMS AND MOLECULES / COLLE R.. - ELETTRONICO. - (2004), pp. 300-330.
MOLECULAR ENERGETICS: VALENCE BOND AND MOLECULAR ORBITAL METHODS. DENSITY FUNCTIONAL THEORY OF ATOMS AND MOLECULES.
COLLE, RENATO
2004
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.File in questo prodotto:
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