Analyzing the electronic structure of molecules using continuous symmetry measures
نویسندگان
چکیده
منابع مشابه
Continuous Symmetry Measures
We advance the notion that for many realistic issues involving symmetry in chemistry, it is more natural to analyze symmetry properties in terms of a continuous scale rather than in terms of “yes or no”. Justification of that approach is dealt with in some detail using examples such as: symmetry distortions due to vibrations; changes in the “allowedness” of electronic transitions due to deviati...
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Folding Applying a set of inverse symmetry operations on a set of points. This procedure is one of the main steps in the folding unfolding method for evaluating the CSM of a set of points. Folding unfolding method A visual and computational procedure for evaluating the CSM of a set of points. Fuzzy subset A set whose elements have a range of values corresponding to the degree of membership in t...
متن کاملContinuous Symmetry Measures. 2. Symmetry Groups and the Tetrahedron
We treat symmetry as a continuous property rather than a discrete “yes or no” one. Here we generalize the approach developed for symmetry elements (Part 1: J . Am. Chem. SOC. 1992,114,7843-7851) to any symmetry group in two and three dimensions. Using the Continuous Symmetry Measure (CSM) method, it is possible to evaluate quantitatively how much of any symmetry exists in a nonsymmetric configu...
متن کاملContinuous Symmetry Measures, II: Symmetry Groups and the Tetrahedron
We treat symmetry as a continuous property rather than a discrete \yes or no" one. Here we generalize the approach developed for symmetry elements (Part I, J. Am. Chem. Soc. 114, 7844-7851 (1992)) to any symmetry group in two and three dimensions. Using the Continuous SymmetryMeasure (CSM) method, it is possible to evaluate quantitatively how much of any symmetry exists in a non-symmetric con g...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2012
ISSN: 0020-7608
DOI: 10.1002/qua.24373