Computational Modeling of the Photophysics of Organic Molecules and Materials

卡内基-梅隆大学的David J.Yaron在理论和计算化学计划的支持下，开发了一种可靠的量子化学方法来研究有机分子和材料的激发电子态，并使用这种方法来模拟重要的光物理过程。PI正在使用的技术大大扩展了可以用量子化学研究的问题的范围。其中包括一个包括介电电子-空穴屏蔽的模型，一个有效的粒子方法，以及包括无序效应的方案。这些方法的实现都是在INDO(中间忽略差分重叠)半经验模型内进行的。这些方法正在扩展到更复杂的量子化学模型，以更好地描述依赖于激发态势能面的性质。这项工作对提高我们对基本光物理过程的理解产生了广泛的影响，这些过程是传感器、平板显示器和光电池等电子应用的基础。正在通过化学入门课程的情景学习活动进行教育推广。这些活动紧密地基于派的S研究，并与以派为首的化学集体合作开发和传播。

David J. Yaron of Carnegie-Melon University is supported by the Theoretical and Computational Chemistry Program to develop a reliable, quantum chemistry approach to the excited electronic states of organic molecules and materials, and to use this approach to model important photophysical processes. The PI is using techniques that greatly expand the range of questions that can be investigated with quantum chemistry. These include a model for including dielectric electron-hole screening, an effective particle approach, and schemes to include the effects of disorder. Implementation of these methods is within the INDO (Intermediate Neglect of Differential Overlap) semi-empirical model. The methods are being extended to more sophisticated quantum chemical models to obtain better descriptions of properties that rely on excited state potential energy surfaces. This work is having a broad impact in improving our understanding the fundamental photophysical processes that underlie electronic applications such as sensors, flat-screen displays, and photocells. Educational outreach is underway through scenario-based learning activities for introductory chemistry courses. These activities are based closely on the PI''s research, and are developed and disseminated in collaboration with the ChemCollective headed by the PI.