Quantum and Classical Approaches to Chemistry in Condensed Phases

凝聚相化学的量子和经典方法

• 批准号: 0139752
• 负责人: Steven Schwartz
• 金额: --
• 依托单位: Yeshiva University
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2005-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0139752&HistoricalAwards=false
• 关键词: Quantum; Classical; Approaches; Chemistry; Condensed

In this project supported by the Theoretical and Computational Chemistry Program of the Chemistry Division, Schwartz will study chemical reaction dynamics in condensed phases and complex systems using both quantum mechanical and classical methods. The PI will develop his existing approach to extended modes in liquids as well as a quantum Kramers methodology for examining the dynamics of chemical reactions in condensed phases. A new enzymatic system will be studied in detail using both this quantum methodology and a classical approach to discover rate-promoting vibrations in complex systems. The investigation of the dynamics of enzyme reactions and the search for "promoting vibrations" addresses central problems in chemical and biological systems, such as the catalytic importance of such vibrations.This project presents a balance between developing new theory and applying it to interesting and important problems in both isotropic fluid systems as well as in highly anisotropic environments such as enzymes. The proposed research will provide an approach for predicting rates for chemical reactions in which quantum effects are important. The results are applicable to biological systems as well as to systems in other branches of chemistry and materials science where electron- and proton-transfer reactions are important.

在这个由化学系理论和计算化学项目支持的项目中，施瓦茨将使用量子力学和经典方法研究凝聚相和复杂系统中的化学反应动力学。 PI 将开发其现有的液体扩展模式方法以及用于检查凝聚相化学反应动力学的量子 Kramers 方法。 将使用这种量子方法和经典方法来详细研究一种新的酶系统，以发现复杂系统中促进速率的振动。 对酶反应动力学的研究和对“促进振动”的探索解决了化学和生物系统中的核心问题，例如这种振动的催化重要性。该项目在开发新理论和将其应用于有趣和重要的领域之间呈现出平衡各向同性流体系统以及高度各向异性环境（例如酶）中的问题。 拟议的研究将提供一种预测化学反应速率的方法，其中量子效应很重要。 结果适用于生物系统以及电子和质子转移反应很重要的化学和材料科学其他分支的系统。