Theoretical Studies of van der Waals Molecules

范德华分子的理论研究

• 批准号: 9982134
• 负责人: Krzysztof Szalewicz
• 金额: $ 35.5万
• 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: 2000
• 资助国家: 美国
• 起止时间: 2000-01-01 至 2002-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9982134&HistoricalAwards=false
• 关键词: Theoretical; Studies; van; der; Waals

Krzysztof Szalewicz of the U. of Delaware is supported by the Theoretical and Computational Chemistry Program to further develop and apply symmetry-adapted perturbation theory (SAPT) to intermolecular interactions. The SAPT partitions intermolecular potentials into electrostatic, exchange, induction, and dispersion terms. This enables a physical interpretation and connects potential energy surfaces to monomer properties. Applications include spectra of small van der Waal complexes, and the thermodynamic and structural properties of liquid water and argon. Modifications of the SAPT methodology, including parallelization and localized orbital approximations, will allow its extension to larger, biologically relevant systems.This research is aimed at increasing our understanding of intermolecular interactions. These phenomena, although weak compared to the forces bonding molecules internally, are nonetheless responsible for an extensive range of chemical and biological phenomena, such as hydrogen bonding between DNA base pairs and hydrophobic repulsions between water and the surface of proteins. Although theoretical in nature, this research is strongly coupled to experiment through interpretation and prediction of thermodynamic and structural properties.

特拉华州美国的Krzysztof Szalewicz得到了理论和计算化学计划的支持，以进一步开发和应用对称性适应的扰动理论（SAPT）到分子间相互作用上。 SAPT将分子间电位分解为静电，交换，诱导和分散项。 这可以实现物理解释，并将势能表面连接到单体特性。 应用包括小型范德华复合物的光谱，以及液态水和氩气的热力学和结构特性。 SAPT方法的修改，包括并行化和局部轨道近似，将允许将其扩展到更大的生物学相关系统。这项研究旨在增加我们对分子间相互作用的理解。 尽管与内部的力分子相比，这些现象虽然相比较弱，但仍导致了广泛的化学和生物学现象，例如DNA碱基对之间的氢键与水与蛋白质表面之间的疏水抑制。 尽管本质上是理论上的，但通过解释和预测热力学和结构特性，这项研究与实验密切相结合。