Theoretical Studies of van der Waals Molecules

沙莱维奇（Krzysztof Szalewicz）。的特拉华州的是由理论和计算化学计划的支持，以进一步发展和应用微扰理论（SAPT）的分子间相互作用。 SAPT将分子间的势分为静电势、交换势、诱导势和色散势。 这使得物理解释和连接势能面的单体属性。 应用包括小的货车德瓦尔配合物的光谱，以及液态水和氩的热力学和结构性质。 SAPT方法的修改，包括并行化和局部轨道近似，将允许其扩展到更大的，生物学相关systems.This研究的目的是增加我们对分子间相互作用的理解。 这些现象虽然与分子内部的结合力相比很弱，但仍然是广泛的化学和生物现象的原因，例如DNA碱基对之间的氢键和水与蛋白质表面之间的疏水排斥。 虽然理论上的性质，这项研究是强烈耦合到实验通过解释和预测的热力学和结构特性。

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.