Theoretical and Computational Methods of Quantum Chemical Dynamics

在这项研究中，在理论和计算化学 在化学系的计划中，一种新的理论正在被 发展来描述电子非绝热过程， 复杂的化学系统。 这一理论的目标是 基于时间依赖的分子轨道，是提供新的 描述碰撞的见解、概念和方法- 诱导和光诱导电子跃迁。 一个相关 目标是发展计算时间的方法， 电子态布居的演化，微分和 积分截面和电子分支比。 计算机可视化在其中发挥了重要作用 问题研究 正在申请对以下各项的描述： 原子-原子、原子-硅藻和原子-固体表面碰撞。 %%% 原子和分子性质随时间的演变 当它们与光发生碰撞或相互作用时， 通过现代理论和计算方法描述， 关于量子力学 在这项研究中， 获得这些描述正在开发和应用于 各种各样有趣的化学体系

In this study in the Theoretical and Computational Chemistry Program in the Division of Chemistry, a new theory is being developed to describe electronically diabatic processes in complex chemical systems. The goal of this theory, which is based on time-dependent molecular orbitals, is to provide new insights, concepts, and methods for describing collision- induced and photo-induced electronic transitions. A related objective is the development of methods for computing the time evolution of electronic state populations, differential and integral cross sections, and electronic branching ratios. Computer visualizations play an important part in these studies. Applications are being made to the description of atom-atom, atom-diatom, and atom-solid surface collisions. %%% The evolution in time of the properties of atoms and molecules as they undergo collisions or interactions with light can be described by modern theoretical and computational methods based on quantum mechanics. In this study new procedures for obtaining these descriptions are being developed and applied to a wide variety of chemically interesting systems.