Theoretical Studies of Intermolecular Forces

分子间力的理论研究

• 批准号: 0239611
• 负责人: Krzysztof Szalewicz
• 金额: $ 40.2万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-03-01 至 2006-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0239611&HistoricalAwards=false
• 关键词: Theoretical; Studies; Intermolecular; Forces

Krzysztof Szalewicz of the University of Delaware is supported by the Theoretical and Computational Chemistry Program to develop and apply symmetry-adapted perturbation theory (SAPT) to investigations of intermolecular interactions in molecular clusters and the condensed phase. Part of the effort will be devoted to further extensions of SAPT that will improve convergence, treat open-shell systems, handle species of increased size, and provide for a physical decomposition of interaction energies into electrostatic, exchange, induction, and dispersion contributions. Applications include the structures and thermodynamic properties of van der Waals complexes, condensed phases of carbon dioxide, and mixtures of water and methane.This project will enhance understanding of phenomena dependent on intermolecular interactions such as properties of clusters, liquids, molecular solid phases, and many biochemical processes. This activity may contribute to new pressure and temperature standards, help in developments of green chemistry, aid explorations of energy resources, and provide data for constructing models of the atmosphere.

特拉华大学的 Krzysztof Szalewicz 在理论和计算化学项目的支持下开发和应用对称适应微扰理论 (SAPT) 来研究分子簇和凝聚相中的分子间相互作用。 部分工作将致力于 SAPT 的进一步扩展，以提高收敛性、处理开壳系统、处理尺寸增加的物质，并将相互作用能物理分解为静电、交换、感应和色散贡献。 应用包括范德华配合物、二氧化碳凝聚相以及水和甲烷混合物的结构和热力学性质。该项目将增强对依赖于分子间相互作用的现象的理解，例如团簇、液体、分子固相和分子团的性质。许多生化过程。 这项活动可能有助于制定新的压力和温度标准，有助于绿色化学的发展，有助于能源资源的探索，并为构建大气模型提供数据。