The evaluation of NE(R) within a variably defined reaction coordinate framework

✍ Scribed by Klippenstein Stephen J.

• Book ID: 103033057
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 542 KB
• Volume: 214
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85659-c

✦ Synopsis

A new algorithm is presented for evaluating the microcanonical partition function for transition state dividing surfaces defined in terms of a fmed value for an arbitrarily defined reaction coordinate. The basis of this algorithm involves the formal integration of the momenta for arbitrary quadratic kinetic energy expressions. Specific application is made to a recently derived variable reaction coordinate formalism of current utility in the study of barrierless reactions. The algorithm is found to provide a more efftcient means for evaluating the number of states function at fixed energy and also provides new physical insight regarding this variational formalism.