Quantum Chemical Dynamics: Theoretical and Computational Aspects

量子化学动力学：理论和计算方面

• 批准号: 9630056
• 负责人: David Micha
• 金额: --
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-08-01 至 1999-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9630056&HistoricalAwards=false
• 关键词: Quantum; Chemical; Dynamics; Theoretical; Computational

In this study Professor David Micha of the University of Florida is being supported by the Theoretical and Computational Chemistry Program in the Division of Chemistry. Theoretical methods are being developed which treat the time-evolution of electronic excitation, electron transfer and orbital polarization in ion-atom collisions and in electron transfer collisions. 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. 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.

在这项研究中，佛罗里达大学的大卫·米查教授 由理论和计算化学计划支持， 化学部。 正在开发的理论方法， 处理电子激发，电子转移和 离子-原子碰撞和电子转移中的轨道极化 碰撞 这一理论的目标是， 分子轨道，是提供新的见解，概念和方法， 描述碰撞诱导和光诱导的电子跃迁。 一个相关的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 横截面和电子分支比。 申请正在 原子-原子、原子-硅藻和原子-固体表面的描述 碰撞 原子和分子的性质随时间的演变， 与光发生碰撞或相互作用可以用现代的 基于量子力学的理论和计算方法。 在 这项研究的新程序，以获得这些描述正在 开发并应用于各种化学上有趣的 系统.