Titlebook: Semiempirical Methods of Electronic Structure Calculation; Part A: Techniques Gerald A. Segal Book 1977 Plenum Press, New York 1977 Atom.Ps

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The Neglect-of-Differential-Overlap Methods of Molecular Orbital Theory,Quantum mechanics, originally developed as a means to aid in the understanding of the source of molecular spectra, now provides the chemist the basis for prediction and explanation of many other physical properties, such as the geometry and stability of molecules.

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The , Method,The X. method as applied to problems of theoretical chemistry fits neatly into the gap between the traditional extremes of the . and the semiempirical approaches. It is the aim of this chapter to explain the justification, development, and applications of this method.

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Modern Theoretical Chemistryhttp://image.papertrans.cn/s/image/864918.jpg

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Diatomics-in-Molecules,dramatic failures. But there are hopeful indications that with improved procedures for implementation and systematic documentation of results, DIM will develop into a practical, quantitatively accurate predictive technique for investigating the electronic structure of polyatomic molecules.

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Theoretical Basis for Semiempirical Theories,emically or physically meaningful manner. Thus, far from being a sterile exeicise in applied mathematics, the development of quantum theories of molecular electronic structure has required a great deal of chemical insight and imagination.