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• W2068453110 abstract "A weighted quasi-Newton algorithm for function minimization and a variable-order, variable-step Adams algorithm for ordinary differential equations were combined to solve site-specific gas-phase reaction rate constants. If the systems appear to be “stiff”, smaller steps were taken in Adams method to search for the solution. A user supplied error tolerance was used to determine the accuracy of the solution. Upon the return of each solution, a weighted algorithm is introduced into the calculation of Χ2 to minimize interference from noise. Lower and upper bounds for reagent fraction and rate constants were applied to ensure the validity of the results. The search direction is calculated by a quasi-Newton algorithm. When a saddle point is suspected, a local search is carried out with a view to moving away from the saddle point. The information obtained from site-specific rate constants may provide further insight into the reaction mechanism as well as gas-phase structure. It can be applied to gas-phase H/D exchange, deprotonation, and other reactions." @default.
• W2068453110 created "2016-06-24" @default.
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• W2068453110 date "1999-12-28" @default.
• W2068453110 modified "2023-10-16" @default.
• W2068453110 title "Weighted Quasi-Newton and Variable-Order, Variable-Step Adams Algorithm for Determining Site-Specific Reaction Rate Constants" @default.
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• W2068453110 doi "https://doi.org/10.1021/jp9928715" @default.
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