A Computer Program Package for the Analysis, Creation, and Estimation of Generalized Reactions—GRACE. I. Generation of Elementary Reaction Network in Radical Reactions—GRACE(I)
A Computer Program Package for the Analysis, Creation, and Estimation of Generalized Reactions—GRACE. I. Generation of Elementary Reaction Network in Radical Reactions—GRACE(I)
复制标题
用于分析、创建和估计广义反应的计算机程序包 — GRACE I. 自由基反应中基本反应网络的生成 — GRACE(I)
DOI：
10.1246/bcsj.52.8
复制
发表时间：
1979
影响因子：
4
通讯作者：
Y. Yoneda
中科院分区：
文献类型：
--
作者：
Y. Yoneda
The system GRACE generates elementary reaction networks for simple reactions including free radicals, ions and even active sites in heterogeneous catalysis, and also predicts the overall reaction rates and the product distributions in radical reactions in the gas phase where the Arrhenius parameters of elementary reactions are available. In this paper, A/GRACE (part A of GRACE) is explained, which prepares elementary reaction networks for radical reactions. The reactant and the product are represented by square symmetric matrices. The off-diagonal elements represent bond multiplicity, or the number of localized electrons, between corresponding atoms, whereas the diagonal elements imply the number of unshared electrons on radical atoms. A reacting system, an ensemble of the participating molecules, is composed of atom groups, each of which consists of a center atom (usually non-hydrogen) and attached hydrogen atom(s), if any. Firstly, all the possible changes in the atom groups are selected, and the permit...
