Comparative studies on the reactivity of molecules by atomic valences
作者： Karl Jug , Sabine Buss
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摘要: SINDO1 calculations were performed to study the reactivity of molecules with a valence number derived from density matrix. A comparison numbers was made for selected examples rotation barriers, substituted strained molecules, radical gas phase reactions, and acid-base reactions. Relations between valence, geometry, energy changes are discussed.
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