Automated mechanism generation: From symbolic calculation to complex chemistry

摘要

Different aspects of the symbolic algebra computations for generating elementary reactions of complex systems are reviewed. Such calculations are the heart of each automated mechanism generator system and are employed extensively in different stages of mechanism generation. The range of symbolic calculation topics and basic ideas of these implementations, together with some specific examples, are given. Particular attention is devoted to the transition between the symbolic calculation and the real complex chemistry. (c) 2005 Wiley Periodicals, Inc.