Theoretical Studies of Intermolecular Forces

分子间力的理论研究

• 批准号: 0555979
• 负责人: Krzysztof Szalewicz
• 金额: $ 44.4万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-04-15 至 2009-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0555979&HistoricalAwards=false
• 关键词: Theoretical; Studies; Intermolecular; Forces

Krzysztof Szalewicz of the University of Delaware is supprted by an award from the Theoretical and Computational Chemistry program for research which is extending a computational method known as symmetry adapted perturbation theory (SAPT) to allow the study of intermolecular forces, open shell monomers, and small biomolecules. The SAPT method was developed by the PI's group under a prior NSF award, and uses a density functional theory approach to describe the electronic state of the monomers. SAPT provides the unique ability to interpret properties dependent on intermolecular forces in terms of the four fundamental physical mechanisms that lead to the electrostatic, exchange, induction, and dispersion contributions to the interaction energies and results in highly accurate potential energy services. work is having a broader impact by helping to increase our understanding of basic intermolecular forces and through the distribution of the software developed in this research to the community, free of charge.

特拉华大学的Krzysztof szalewicz被理论和计算化学研究计划的奖项促成，该计划正在扩展一种计算方法，即称为对称性的适应性扰动理论（SAPT），允许对分子间力量，开放式壳体象征和小型壳体和小分子力量的研究生物分子。 SAPT方法是由PI组根据先前的NSF奖励开发的，并使用密度功能理论方法来描述单体的电子状态。 SAPT提供了独特的能力，可以根据四种基本物理机制来解释属性，从而导致对相互作用能量的静电，交换，诱导和分散贡献，并导致高度准确的势能服务。工作是通过帮助我们增加对基本分子间力的理解以及在本研究中开发给社区的软件的分配，从而产生更广泛的影响。