The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states.

涉及多个电子态的多原子分子化学反应的能量学和动力学。

• 批准号: DP0450669
• 负责人: Prof Michael Collins
• 金额: $ 14.62万
• 依托单位: The Australian National University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2004
• 资助国家: 澳大利亚
• 起止时间: 2004-01-01 至 2007-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0450669
• 关键词: energetics; dynamics; chemical; reactions; polyatomic

This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.

这个项目将从第一性原理出发，对涉及多个原子和多个电子态的化学反应进行第一次定量准确的计算机模拟。大气(和其他地方)中的许多最重要的化学反应都涉及改变分子的形状和电子结构。其中许多反应很难在实验室中进行研究，因此，计算机模拟是研究此类反应的重要组成部分。了解这些反应是如何发生的，以及它们进行得有多快，对于我们理解大气和其他大型反应堆的动力学是很重要的。