ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Point symmetry is a discrete concept; A nuclear configuration for a given stoichiometry either has or has not a particular point symmetry. By contrast, both static and dynamic properties of actual molecules exhibit continuous features. Using the formalism of fuzzy-set theory, we had previously proposed the concept of syntopy as a continuous extension of the symmetry concept for quasi-symmetric systems: This was based on an energetic criterion taking into account the energy costs of nuclear rearrangements. This extension of symmetry was necessarily dependent on the considered electronic state: For a given geometric arrangement of the nuclei, the energy cost of some rearrangement is dependent on the actual potential surface, that is, on the electronic state, in the Born-Oppenheimer approximation. In the extension of the syntopy model reported in the present work, we consider a syntopy criterion that is common to all electronic states. The syntopy thus defined - called the fundamental syntopy of the reduced nuclear configuration space - is independent of the potential surface and of the electronic state: It is defined only in terms of a geometric condition, which makes it more appropriate to rationalize mesoscopic structures. This new syntopy model provides a connection between all possible syntopies generated by the various potential-energy surfaces supported by the considered family of atomic nuclei. © 1993 John Wiley & Sons, Inc.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560450205
