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Models of Molecular Structure: Hybrid Perspective

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Hybrid Methods of Molecular Modeling

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 17))

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Abstract

In this chapter we provide a hybrid perspective of the methods of molecular modeling present in the literature. The widespread viewpoint is that hybrid modeling is a rather specific, restricted field in the otherwise universal modeling realm of quantum chemistry. From this perspective, classical models of molecular potential known as Molecular Mechanics seem a completely foreign subject that has to be artificially attached to the quantum description. This presupposes the problems of the process of developing quantum-classical junctions. We take a different view of this area, based on the general scheme of variable separation as presented in the previous chapter. On that basis we analyze, the entire realm of molecular modeling and arrive at a conclusion that basically all modeling methods employ – although largely implicitly – the electron variable separation. This forms the hybrid perspective of molecular modeling mentioned above. Based ou it, we present a short review of the methods of quantum chemistry, including a description of the unsolved problems of semi-empirical quantum chemistry and suggest solutions to these problems, on the basis of the patterns of variable separations which are alternative to those accepted in traditional semi-empirical quantum chemistry. Finally we use the general scheme of variable separation to classify the existing methods of hybrid molecular modeling (in the narrow sense) and clarify the origins of the problems these methods face. Some ways of solving or avoiding these problems are suggested.

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(2008). Models of Molecular Structure: Hybrid Perspective. In: Hybrid Methods of Molecular Modeling. Progress in Theoretical Chemistry and Physics, vol 17. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8189-7_2

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