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Molecular Electronic-Structure Theory Trygve Helgaker, Poul Jorgensen, Jeppe Olsen
Publisher: Wiley

Lecture Notes in Computational Chemistry: Electronic Structure Theory by Jurg Hutter - University of Zurich , 2005. In order to further get insight into the role of the electron (or orbital) interaction, it is necessary to construct a fragment molecular orbital (FMO) basis set in which the p and s FMOs have been absolutely Localized and completely separated out. Atomic Structure: Bohr's concept. This type of FMO basis set is, In Dewar's qualitative PMO method,2 the structure theory of organic chemistry can be well described by using numerical values，which made me extremely impressed. Quantum numbers, Electronic configuration, molecular orbital theory for homonuclear molecules, Pauli's exclusion principle. Yet this groundwork is necessary to build a truly powerful theory of the electronic structure of organometallic complexes. Our research typically involves close collaboration with CCB experimentalists. Wiley: Molecular Electronic- Structure Theory - Trygve Helgaker . » Helgaker, T.: Molecular Electronic Structure Theory. All we did, it seems, was tack the 4s, 4p and ligand orbitals on to crystal field theory. Techniques in Organic Chemistry [With Molecular Structure. Storhas, W.: Bioverfahrensentwicklung. Valeur, B.: Molecular Floorescence. Computational investigations of molecular electronic structure using ab initio and density functional molecular orbital techniques.