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Modern electronic structure theory and applications in organic chemistry
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ISBN: 9812839755 9789812839756 9810231687 9789810231682 Year: 1997 Publisher: Singapore ; River Edge, N.J. : World Scientific,

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Abstract

This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is n

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