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01.Test Surfaces for Geometry Optimization, Transition State Searching and Reaction Path Following (pp. 49-60)
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Derivation of Lewis Dot Structures from Molecular Orbitals (pp. 161-184) $45.00
Authors:  Leland C. Allen and Eugene T. Knight
Selection of higher contour levels for canonical molecular orbital plots achieves a radial localization (called atomization), brings out the inherent atomic hybridization, separates lone pairs from bond pairs, and yields the Lewis structure as a limiting case. Electronegativity effects can be more readily recognized, and the electronic structure interpretation of medium size and larger molecules is greatly simplified. In sharp contrast to the angular localization methods generated by unitary transformations, such as those by Edmiston and Ruedenberg or Boys, our radial extent restriction generates an orbital transformation which retains energy eigenvalues and Koopmans’ theorem. Lewis structure components are thus identified with energy levels, and reactivity sites are suggested within this simpler framework. This technique, called atomization of the molecular orbitals, is used on a number of simple systems: hydrogen fluoride, ethane, acetylene, fluorine, hydrogen sulfide, water, hydrogen cyanide, formaldehyde, cyclopropane, formamide, acetaldehyde, formic acid, benzene, and pyrazine. Ab initio LCAO-MO-SCF wave functions were employed for all the molecules studied, and we also found that atomization works as well for semi-empirical wave functions (INDO). 

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Derivation of Lewis Dot Structures from Molecular Orbitals (pp. 161-184)