Titlebook: Applied Quantum Chemistry; Proceedings of the N Vedene H. Smith,Henry F. Schaefer,Keiji Morokuma Conference proceedings 1986 D. Reidel Publ

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The Impact of EIA on Decisionmakingved U-C distances parallels the calculated overlap populations. Covalency in the U-C (alkyl) σ bond is strong, while the U-Cp π bond has a very weak covalent character, if any. On the other hand, covalency in the U-CHPR. and U-CCR bonds is enhanced, as measured by overlap population, due to addition

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Intuition and Quantum Chemistry,uition is the source of quantum leaps in science, especially in quantum chemistry. These Nobelists have been much honored for their scientific achievements. My purpose here is to discuss their extraordinary intuition without which there would be no quantum chemistry, for quantum chemistry is nothing more than quantum mechanics plus intuition.

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An Aspect of Electron Delocalization in Chemical Reactions,cular orbitals of the reagent and reactant molecules are recombined within each molecule in order to represent the delocalization interaction succinctly by means of minimum number of interacting orbitals. These fragment orbitals are paired among the reagent and the reactant. Patterns of the orbitals

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Quantum Chemical Studies on Reaction Mechanism and Reaction Path,-electron only ab initio method. The structure of transition state of the ring opening of oxirane by nucleophilic attack of NH. ion (a trans mode attack) has been studied. The reaction pathways of two chemical reactions have been studied by means of finding the coordinate-independent “reaction path”

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