Theoretical Study of Chemical Reaction Dynamics

化学反应动力学理论研究

• 批准号: 0072183
• 负责人: John Zhang
• 金额: $ 33.8万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-09-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0072183&HistoricalAwards=false
• 关键词: Theoretical; Study; Chemical; Reaction; Dynamics

John Zhang of New York University is supported by the Theoretical and Computational Chemistry Program to develop practical computational methods to study reaction dynamics of polyatomic molecules with an emphasis on gas-surface reaction. A reduced dimensionality strategy is used to eliminate unimportant degrees of freedom, while preserving important dynamical effects and the quantitative treatment. The theoretical method uses the semi-rigid vibrating rotor target (SVRT) model as a general, practical, and quantitative dynamics approach to study reaction dynamics involving complex or polyatomic molecules. The basic SVRT model will be improved by including adiabatic correction for neglected degrees of freedom and additional vibrational coordinates. These theoretical methods will be applied to the study of chemisorption dynamics of polyatomic molecules, focusing on methane and other hydrocarbons that are important in catalysis. The development of quantitative computational methods to study polyatomic reaction dynamics is of enormous importance in enabling the understanding and prediction of complex chemical and biological phenomena using computer simulations. Despite the success of several reactive scattering approaches in treating chemical reactions, these approaches currently cannot handle large scale scattering calculations because of intensive computational requirements. This effort aims to develop methodology that can be realistically applied to study complex chemical reactions using currently available computational resources. Applications will be geared toward improved understanding of systems that are important in understanding chemical catalysis, such as the reaction of methane and other hydrocarbons on metal surfaces.

纽约大学的John Zhang得到了理论和计算化学项目的支持，以开发实用的计算方法来研究多原子分子的反应动力学，重点是气体表面反应。 降维策略用于消除不重要的自由度，同时保留重要的动力学效应和定量处理。 理论方法使用半刚性振动转子目标（SVRT）模型作为一般的，实用的，定量的动力学方法来研究涉及复杂或多原子分子的反应动力学。 基本的SVRT模型将通过包括忽略的自由度的绝热校正和附加的振动坐标来改进。 这些理论方法将应用于多原子分子的化学吸附动力学研究，重点是甲烷和其他在催化中很重要的碳氢化合物。定量计算方法的发展，研究多原子反应动力学是非常重要的，使复杂的化学和生物现象的理解和预测使用计算机模拟。 尽管在处理化学反应的几个反应性散射方法的成功，这些方法目前不能处理大规模的散射计算，因为密集的计算要求。 这项工作的目的是开发方法，可以实际应用于研究复杂的化学反应，使用目前可用的计算资源。 应用程序将面向更好地理解系统，这对理解化学催化很重要，例如甲烷和其他碳氢化合物在金属表面上的反应。