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Potential Energy Surfaces for Hydrogen-bonded Organic Clusters

氢键有机团簇的势能面

基本信息

批准号：
9015765
负责人：
Robert Watts
金额：
$ 33.55万
依托单位：
University of Washington
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：
1991-02-15 至 1994-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9015765&HistoricalAwards=false
关键词：
Potential Energy Surfaces Hydrogen bonded

项目摘要

In this project in the Experimental Physical Chemistry Program of the Chemistry Division, theoretical and experimental studies of small clusters will be made in order to derive potential energy parameters which might form the basis for functional group transferable intermolecular potentials. One of the main objectives of this study is to develop a quantitative understanding of hydrogen bonding. Quantum and semiclassical simulation methods will be used to predict cluster spectra and determine accurate potential energy surfaces for several organic molecules. High resolution infrared spectra of clusters formed from these molecules will be measured using laser-molecular beam techniques. The experimental and theoretical results will be combined to develop group-transferable potential energy surfaces that can be used in studies of energy relaxation and in molecular modelling codes. %%% One of the most fluorishing areas in physical chemistry is the study of the formation, structure, and dynamics of clusters in small molecular systems. Such species are important in atmospheric and combustion chemistry and their properties can more easily be calculated with present theories. The proposed studies will provide data which can be compared with existing theories to test their validity and to stimulate more sophisticated models. These models will ultimately lead to a detailed understanding of environmentally and biologically significant systems.

在这个项目中，在实验物理化学计划，化学部，理论和实验研究为了获得势能，可能构成功能组基础的参数可转移的分子间势能的一个主要这项研究的目的是建立一个定量的理解氢键。量子和半经典模拟方法将用于预测团簇光谱，确定几种有机物的精确势能面分子。形成的团簇的高分辨红外光谱将使用激光分子束技术. 实验和理论结果将是结合起来形成基团可转移的势能面它可以用于能量弛豫的研究，建模代码。 %%% 物理化学中最具吸引力的领域之一是研究原子团的形成、结构和动力学的学科小分子系统这些物种对于大气和燃烧化学及其性质可以更多地用现有的理论很容易计算出来。拟议的研究将提供可以与现有理论进行比较的数据，测试它们的有效性，并刺激更复杂的模型。这些模型将最终导致详细了解具有环境和生物意义的系统。