Theoretical Studies of Vibrational Energy Relaxation in Condensed Media

凝聚态介质中振动能量弛豫的理论研究

• 批准号: 9108500
• 负责人: Michael Herman
• 金额: $ 16.26万
• 依托单位: Tulane University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-07-15 至 1995-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9108500&HistoricalAwards=false
• 关键词: Theoretical; Studies; Vibrational; Energy; Relaxation

Michael Herman is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies on vibrational relaxation in liquids. He will apply path-integral Monte Carlo computer simulation techniques to the calculation of the relaxation rate for vibrational populations of small molecules in simple solvents. He will continue to refine the methodology for conditioning of the highly oscillatory integrands which occur in real time discretized path integrals. In the initial phase of the project only low lying vibrational excitations of diatomics in simple solvents will be considered. After sufficient numerical experience has been gained from these systems, he will consider systems with highly vibrationally excited diatomics and polyatomics for which the full path integral theory is required. %%% Theoretical studies of vibrational relaxation in liquids is important in the field of chemistry because the rate at which molecules gain and lose vibrational energy influences their rates of chemical reaction, their energy transport properties and their experimentally observed spectra.

迈克尔·赫尔曼（Michael Herman）获得了理论和计算化学计划的赠款，以对液体中的振动松弛进行理论研究。他将在简单溶剂中应用小分子的振动种群的弛豫率来应用路径综合计算机计算机模拟技术。 他将继续完善实时离散路径积分的高度振荡整合体的调理方法。 在项目的初始阶段，仅考虑简单溶剂中硅藻的低谎言振动激发。 从这些系统中获得了足够的数值经验后，他将考虑具有高度振动激发的硅藻学和多原子学的系统，需要整个路径积分理论。 在化学领域，液体中振动松弛的理论研究很重要，因为分子获得和失去振动能的速率会影响其化学反应速率，其能量传输性能以及实验观察到的光谱。