Theory and Simulation of Condensed Phase Femtodynamics

克雷格·马滕斯得到了理论和计算化学计划的资助，研究飞秒时间尺度上凝聚相动力学的理论和计算机模拟。这项研究主要集中在两个目标上：1)基于量子力学Liouville方程的半经典极限，发展非绝热跃迁系统的广义经典分子动力学模拟；2)研究模型凝聚相化学和光物理过程中高度微扰浴自由度的非平衡非线性动力学。这些技术将被应用于Ar基质中碘的光解，并将在可能的情况下与实验数据进行比较。一些新的实验探针正在开发中，使在复杂环境中研究单个分子成为可能。这些超快技术使化学家能够在前所未有的时间和长度尺度上检查化学反应。这些探针为溶剂化对化学反应的影响提供了新的线索，这可能会产生长期的技术好处。马滕斯的研究试图从理论上模拟这些基本的凝聚相动力学过程。

Craig Martens is supported by a grant from the Theoretical and Computational Chemistry Program to study the theory and computer simulation of condensed phase dynamics on the femtosecond timescale. The research focuses on two objectives: 1) the development of generalized classical molecular dynamics simulations for systems undergoing nonadiabatic transitions based on a semiclassical limit of the quantum mechanical Liouville equation; and 2) the study of nonequilibrium nonlinear dynamics of highly perturbed bath degrees of freedom in model condensed phase chemical and photophysical processes. The techniques will be applied to the photodissociation of iodine in an Argon matrix, and will be compared with experimental data where possible.A number of new experimental probes are being developed make it possible to study individual molecules in complex environments. These ultrafast techniques enable chemists to examine chemical reactions on time and length scales that are unprecedented. These probes have shed new light on the effects that solvation has on a chemical reaction which could have long term technological benefits. Martens' research attempts to theoretically model these fundamental condensed phase dynamical processes.