Theory of Chemical Dynamics

加州大学伯克利分校的William米勒得到了理论和计算化学计划的支持，以发展理论概念和计算方法，旨在提供分子系统中多种动力学现象的定量描述，重点是化学反应。更精确的半经典初始值表示（SC-IVR）方法，如前向-后向方法（FB-IVR），将发展成为一种能够描述许多类型的量子现象的方法，如相干性，隧穿和零点能量效应。 新开发的能力将在各种应用中进行测试，包括分子光谱学和飞秒时间尺度上的动力学。这项研究将继续探索化学动力学的潜在通用处理方法的发展，包括对非常小的粒子很重要的量子力学效应。这种方法可以提高对固体和溶液中发生的化学过程的预测能力，从而对化学，生物学，物理学和纳米科学产生影响。

William Miller of the University of California, Berkeley, is supported by the Theoretical and Computational Chemistry Program to develop the theoretical concepts and computational methodologies that aim to provide a quantitative description of many kinds of dynamical phenomena in molecular systems, focusing on chemical reactions. More accurate versions of the semiclassical initial value representation (SC-IVR) methodology, such as the forward-backward approach (FB-IVR), will be developed into a method that is able to describe many types of quantum phenomena, such as coherence, tunneling, and zero-point energy effects. The capabilities of the new developments will be tested on a variety of applications, including molecular spectroscopy and dynamics on a femtosecond time scale.This research continues to explore the development of a potentially universal treatment of chemical dynamics, including the quantum mechanical effects that are important for very small particles. This approach may improve the predictive capabilities for chemical processes that occur in solids and solutions, with resulting impacts in chemistry, biology, physics, and nanoscience.