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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Weighted Quasi-Newton and Variable-Order, Variable-Step Adams Algorithm for Determining Site-Specific Reaction Rate Constants
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Weighted Quasi-Newton and Variable-Order, Variable-Step Adams Algorithm for Determining Site-Specific Reaction Rate Constants

机译：加权拟牛顿法和变阶变步阶亚当斯算法，用于确定特定地点的反应速率常数

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摘要

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 X~2 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.
机译：结合了用于函数最小化的加权拟牛顿算法和用于常微分方程的变阶，变步阶Adams算法，以求解特定位置的气相反应速率常数。如果系统看起来很“僵硬”，则可以采用Adams方法中较小的步骤来寻找解决方案。用户提供的容错能力用于确定解决方案的准确性。在返回每个解后，将加权算法引入X〜2的计算中，以最大程度地减少噪声干扰。使用试剂分数和速率常数的上下限以确保结果的有效性。搜索方向通过准牛顿算法计算。当怀疑有鞍点时，进行局部搜索以远离鞍点。从特定位置的速率常数获得的信息可以提供对反应机理以及气相结构的进一步了解。它可用于气相H / D交换，去质子和其他反应。

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