Wave-packet inerference, communication, and reconstruction in the dynamics of molecular processes

尤金俄勒冈大学的杰弗里·A·西纳在理论和计算化学计划的支持下，开发和实施理论方法来研究低温固体中的超快过程的动力学，以及复杂系统中的波包干涉测量。其中一个项目旨在对嵌入在低温稀有气体基质中的分子发出的超快时间分辨光学信号进行严格、全面的分析和解释。目前正在使用经验性和光谱性导出的多体电子势能面对非线性光学信号进行精确模拟。另一个重点是计算和解释来自表现出表面穿越动力学和多维核运动的系统的非线性波包干涉测量信号。这个项目的目标是探索状态重建，并为复杂的动力系统、大分子和能量转移复合体提供幅度水平的解释。计划通过理论和实验的密切互动来理解和解释结果。这项工作正在对研究生和本科生的教育和培训产生更广泛的影响，以构建和解决复杂的理论和计算问题。科学影响包括开发能够处理多维化学和生物系统的计算工具。这项研究也有可能对新兴的量子信息处理领域产生影响。

Jeffrey A. Cina of the University of Oregon, Eugene is supported by the Theoretical and Computational Chemistry Program to develop and implement theoretical methods to study the dynamics of ultrafast processes in cryogenic solids, and wave-packet interferometry in complex systems. One project is designed to provide rigorous, comprehensive analysis and interpretation of ultrafast time-resolved optical signals from molecules embedded in low-temperature rare-gas matrices. Accurate simulations of nonlinear optical signals are underway using empirically and spectroscopically derived many-body electronic potential energy surfaces. Another focus is the calculation and interpretation of nonlinear wave-packet interferometry signals from systems exhibiting surface-crossing dynamics and multi-dimensional nuclear motion. The goal of this project is to explore state reconstruction and to provide amplitude-level interpretations for complicated dynamical systems, large molecules, and energy-transfer complexes. Close interaction between theory and experiment is planned to understand and interpret the results. This work is having a broader impact on the education and training of graduate and undergraduate students to frame and solve complex theoretical and computational problems. Scientific impacts include the development of computational tools capable of treating multi-dimensional chemical and biological systems. This research also has the potential for impact in the emerging area of quantum information processing