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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Introduction to Active Thermochemical Tables: Several'Key'Enthalpies of Formation Revisited
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Introduction to Active Thermochemical Tables: Several'Key'Enthalpies of Formation Revisited

机译：活性热化学表简介：再谈几种“关键”形成焓

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摘要

The concept behind active thermochemical tables(ATcT)is presented.As opposed to traditional sequential thermochemistry,ATcT provides reliable,accurate,and internally consistent thermochemistry by utilizing the thermochemical network(TN)approach.This involves,inter alia,a statistical analysis of thermochemically relevant determinations that define the TN,made possible by redundancies in the TN,such as competing measurements and alternate network pathways that interrelate the various chemical species.The statistical analysis produces a self-consistent TN,from which the optimal thermochemical values are obtained by simultaneous solution in error-weighted space,thus allowing optimal use of all of the knowledge present in the TN.ATcT offers a number of additional features that are not present nor possible in the traditional approach.With ATcT,new knowledge can be painlessly propagated through all affected thermochemical values.ATcT also allows hypothesis testing and evaluation,as well as discovery of weak links in the TN.The latter provides pointers to new experimental or theoretical determinations that will most efficiently improve the underlying thermochemical body of knowledge.The ATcT approach is illustrated by providing improved thermochemistry for several key thermochemical species.
机译：提出了主动热化学表（ATcT）背后的概念。与传统的顺序热化学相反，ATcT通过利用热化学网络（TN）方法提供可靠，准确且内部一致的热化学。这尤其涉及热化学的统计分析。通过确定TN中的冗余来确定TN的相关确定，例如相互竞争的测量结果和相互联系的各种化学物种之间的网络路径。统计分析产生了一个自洽的TN，从中可以同时获得最佳热化学值误差加权空间中的解决方案，从而可以最佳利用TN中存在的所有知识。ATcT提供了传统方法中不存在或不可能实现的许多附加功能。有了ATcT，新知识可以无痛地在所有对象中传播。 ATcT还可以进行假设检验和评估，以及TN提供了新的实验或理论确定的指针，这些确定将最有效地提高基础的热化学知识体系.ATcT方法通过为几种关键的热化学物种提供改进的热化学来说明。

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