Theoretical Study of Environmental Effects in Chemical Reaction Rates

化学反应速率中环境影响的理论研究

• 批准号: 9220999
• 负责人: Thanh Truong
• 金额: $ 3.2万
• 依托单位: University of Utah
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-08-15 至 1994-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9220999&HistoricalAwards=false
• 关键词: Theoretical; Study; Environmental; Effects; Chemical

This award is the starter grant increment of Dr. Truong's Postdoctoral Fellowship in Chemistry. The research will develop and apply theoretical and computational methods to study the reactive dynamics of chemical reactions in different environments. Classical dynamics and quantum dynamics will be applied to proton and hydride transfer in biological systems. Semiempirical molecular orbital methods will be modified to treat reactions in solution. New methods for describing marcromolecules on metallic surfaces will also be developed using a variational transition state theory for the purpose of probing the details of reactive dynamics in these systems. %%% The theoretical prediction of environment effects on chemical reactions is important because it can result in the better understanding of the rate at which reactions occur under environmental conditions.

这一奖项是张博士化学博士后奖学金的首次授予。这项研究将发展和应用理论和计算方法来研究不同环境下的化学反应动力学。经典动力学和量子动力学将应用于生物体系中的质子和氢化物转移。半经验分子轨道方法将被改进以处理溶液中的反应。为了探索这些体系中反应动力学的细节，还将利用变分过渡态理论开发描述金属表面大分子的新方法。环境对化学反应影响的理论预测很重要，因为它可以更好地理解在环境条件下发生反应的速率。