Theoretical Treatment of Environmental Effects on Spectra and Chemical Reactivity

佛罗里达大学的Mike Zerner得到了理论和计算化学计划的支持，用理论方法研究了溶剂化对分子结构、光谱性质和化学反应的影响。他建议同时研究反应场和混合量子/经典类型的溶剂化模型。对于前者，他将重新检查空穴的大小和形状，以及它们与溶剂化热的关系。对于后者，他将研究溶剂和溶质之间弥散相互作用的性质。应用包括芳香性、亲电取代、电子转移和非线性光学性质等主题。尽管大多数电子结构理论直接与气相中的分子系统有关，但许多化学物质发生在凝聚相中。芳香性等性质很大程度上取决于溶液的影响，电子转移等过程的速率和能量也是如此。此外，凝聚相中的非线性光学性质对可极化介质很敏感。为了描述环境效应，特别是溶剂化作用，需要有用的工具来顺利地与孤立系统的电子结构的现有先进技术相结合。

Mike Zerner of the University of Florida is supported by the Theoretical and Computational Chemistry Program to investigate the effect of solvation on molecular structures, spectroscopic properties, and chemical reactivities with theoretical methods. He proposes to examine solvation models of both the reaction field and mixed quantum/classical types. For the former, he will re-examine cavity size and shape, and their relation to heat of solvation. For the latter he will study the nature of dispersion interactions between solvent and solute. Applications cover topics such as aromaticity, electrophilic substitution, electron transfer, and nonlinear optical properties.Although most electronic structure theories relate directly to molecular systems in the gas phase, much of chemistry occurs in condensed phases. Properties such as aromaticity are very dependent on the effects of solution, as are the rates and energetics of processes such as electron transfer. Additionally, non-linear optical properties in condensed phases are sensitive to polarizable media. To describe environmental effects, specifically solvation, useful tools are needed to integrate smoothly with existing advanced techniques for the electronic structures of isolated systems.