On the Role of Conical Intersections in Nonadiabatic Processes: Beyond the Two Dimensional Cone

约翰霍普金斯大学的David Yarkony获得了理论与计算化学项目的奖励，用于研究Born-Oppenheimer （BO）近似失效系统的技术发展，主要是在光化学过程和其他涉及激发态的分子事件中。Yarkony正在研究涉及三个状态交叉点的锥形相互作用很重要的情况，特别是在自由基过程中。这项研究的另一个目标是发展一套倾向规则，可以用作预测激发态衰变的指导方针。Yarkony正在将他开发的算法整合到一个名为COLUMBUS的电子结构计算机代码中，该代码可以免费提供给其他科学家，从而使这项工作产生更广泛的影响，特别是在化学研究的网络基础设施方面。

David Yarkony of Johns Hopkins University is supported by an award from the Theoretical and Computational Chemistry program for research on the development of techniques for systems in which the Born-Oppenheimer (BO) approximation breaks down, primarily during photochemical processes and other molecular events involving excited states. Yarkony is studying situations in which conical interactions involving three state intersections are important, particularly in free radical processes. Another goal of the research is the development of a set of propensity rules that can be used as guidelines for predicting excited-state decay. Yarkony is incorporating the algorithms he develops into an electronic structure computer code known as COLUMBUS which is freely available to other scientists, giving the work a broader impact, particularly in terms of cyberinfrastructure available for chemistry research.