ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Current computer hardware developments, in particular, vector processing and parallel processing, are likely to open the door for new applications in quantum chemistry. One applied field that is expected to evolve is a computer-based approach to quantum-chemical synthesis design. Whereas some of the computational difficulties still appear formidable, there are reasons to be optimistic: besides the direct impact of computer hardware developments on existing methods, new theoretical approaches such as density functional theory and numerical molecular wave functions may also become feasible. The topological model of energy hypersurfaces, reaction topology, and quantumchemical manifold theory of reacting systems form a possible framework for a global analysis of a set of all reactions involving a fixed set of nuclei and a fixed number of electrons. The apparent bottleneck for the application of the topological method is the actual computation of the catchment regions (open sets) of reaction topology Tc. In this study some properties of catchment region boundaries are described which lead to computational simplifications. Whereas the ultimate goal of the proposed analysis is to serve as an aid in future quantum-chemical synthesis planning, nonetheless, the boundary networks and sum rules developed in this study may also be of some immediate interest in local surface analysis.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560260859
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