Dynamical Effects in Weakly Bound Clusters and Transferable Interaction Models

弱束缚簇和可转移交互模型中的动力学效应

• 批准号: 9403545
• 负责人: Clifford Dykstra
• 金额: $ 23.3万
• 依托单位: Indiana University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-06-15 至 1998-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9403545&HistoricalAwards=false
• 关键词: Dynamical; Effects; Weakly; Bound; Clusters

Professor Clifford Dykstra is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on the analysis of dynamical features of weakly bound complexes. Ab initio electronic structure calculations are used for evaluating the intrinsic electrical response properties of molecules. The results of these calculations are incorporated into a molecular mechanics model for clusters, MMC, which can then be used to predict molecular structure and dynamical properties of a larger clusters of molecular species. The primary goal of the work is a detailed, fundamental understanding of weak interactions, including transferable potentials, electronic structure changes, and dynamical manifestations. Weak molecular interactions are important in problems ranging from molecular clustering, certain surface phenomena, nonlinear optical response of aggregations, aspects of protein structure, and drug design. Dykstra's work is aimed at achieving reliable predictive capability for structures and energetics of weak clusters, and for the changes in properties of systems which experience weak inter- and intramolecular interaction.

Clifford Dykstra教授获得了理论和计算化学计划的资助，继续他对弱结合复合物动力学特征分析的研究。从头算电子结构计算用于评估分子的内在电响应特性。这些计算的结果被纳入到簇的分子力学模型MMC中，该模型可用于预测更大分子簇的分子结构和动力学特性。这项工作的主要目标是对弱相互作用的详细、基本的理解，包括可转移电位、电子结构变化和动力学表现。弱分子相互作用在分子聚集、某些表面现象、聚集的非线性光学响应、蛋白质结构和药物设计等问题中都很重要。Dykstra的工作旨在实现对弱团簇结构和能量学的可靠预测能力，以及对经历弱分子间和分子内相互作用的系统特性变化的预测能力。