Building on the recently published quantum-mechanically derived force field (QMDFF) and its empirical valence bond extension, EVB-QMDFF, it is now possible to generate a reliable potential energy surface for any given elementary reaction step in an essentially black box manner. This requires a limited and pre-defined set of reference data near the reaction path and generates an accurate approximation of the reference potential energy surface, on and off the reaction path. This intermediate representation can be used to generate reaction rate data, with far better accuracy and reliability than with traditional approaches based on transition state theory (TST) or variational extensions thereof (VTST), even if those include sophisticated tunneling corrections. However, the additional expense at the reference level remains very modest. We demonstrate all this for three arbitrarily chosen example reactions.

中文翻译：

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通过系统特定的黑匣子力场，从头算数据廉价而准确地计算化学反应速率常数

以最近发布的量子力学导出的力场（QMDFF）及其经验价为基础 键 扩展EVB-QMDFF，现在可以生成可靠的 势能面 对于任何给定的基础 反应基本上以黑匣子的方式走。这就需要在参考数据附近添加一组有限且预定义的参考数据。反应 路径并生成参考的精确近似值 势能面 开和关 反应小路。此中间表示可用于生成反应 速率数据，其准确度和可靠性要远远高于传统的基于 过渡态理论 （TST） 或其变体扩展（VTST），即使其中包括复杂的 挖洞更正。但是，参考水平的额外费用仍然很少。我们将为三个任意选择的示例演示所有这些反应。