科研之友
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摘要
A multimolecular polyhedron (MP) is defined when studying molecular sets. When any molecular set is described using some chosen -dimensional vector tags attached to every molecular object in the set, thus forming a tagged set, then the tag set also forms a MP. In the particular case when the molecular tags are density functions, then he quantum object set formed in this manner also defines some MP in -dimensional space. In principle, MP are defined with respect an arbitrary origin, but once constructed one can shift it in two natural ways: (a) by each vertex at a time and (b) once for all by means of the polyhedron centroid. The quantum QSAR frames, which can be constructed following these two origin shift procedures, provide two not so different results when used for property evaluation. The differences between both shifting techniques are here revealed and discussed. A single density function for a given molecule is also studied from this point of view as a sequel of the previous study of MP.
- 出版日期2014-8
