Quantum Dynamics of Large Molecular Systems

在这个由化学部理论和计算化学项目资助的项目中，Frederick将开发两种新的方法来准确评估大分子系统的量子动力学。其中一个涉及到将大型系统缩减为可管理的大小的有效模型系统，仅包括临界自由度。另一种是开发新的算法，允许直接处理更大的系统。应用将是包含扩展pi系统的有机分子的光化学，如二苯甲酮、联苯和顺式苯乙烯。现代理论化学的突出挑战之一是对标准量子化学方法的改进，这些方法在现代计算机上既准确又可行，可以用于更大的分子系统，在那里可以探索许多有趣的化学。弗雷德里克有一个独特的方法方向，并提供了实质性进展的承诺。

In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Frederick will develop two new approaches for the accurate evaluation of the quantum dynamics of large molecular systems. One involves the reduction of large systems to effective model systems of manageable size including only the critical degrees of freedom. The other develops new algorithms to permit treatment of the larger system directly. Application will be to the photo- chemistry of organic molecules containing extended pi-systems such as benzophenone, biphenyl, and cis-stilbene. %%% One of the outstanding challenges of modern theoretical chemistry is the modification of standard quantum chemical methods which are both accurate and feasible on modern computers to larger molecular systems where much interesting chemistry is to be explored. Frederick has a unique direction of approach and offers promise of making a substantial advance.