Theoretical and Computational Methods of Quantum Chemical Dynamics

在化学系理论和计算化学项目的这项研究中，一种新的理论正在发展，以描述复杂化学系统中的电子非绝热过程。该理论以含时分子轨道为基础，旨在为描述碰撞诱导和光诱导电子跃迁提供新的见解、概念和方法。一个相关的目标是发展计算电子态布居、微分和积分截面以及电子分支比的时间演化的方法。计算机可视化在这些研究中扮演着重要的角色。原子-原子、原子-双原子和原子-固体表面碰撞的描述正在得到应用。原子和分子与光发生碰撞或相互作用时的性质随时间的演变可以用基于量子力学的现代理论和计算方法来描述。在这项研究中，正在开发获得这些描述的新程序，并将其应用于各种化学上感兴趣的系统。

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.