NSF Young Investigator: New Molecular Orbital Theories of Electronically Excited States

NSF 青年研究员：电子激发态的新分子轨道理论

• 批准号: 9357129
• 负责人: Martin Head-Gordon
• 金额: $ 31.25万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-15 至 1998-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9357129&HistoricalAwards=false
• 关键词: NSF; Young; Investigator; New; Molecular

This study in the Theoretical and Computational Chemistry Program of the Chemistry Division is supported through the NSF Young Investigator Awards Program and involves the formulation and implementation of new electronic structure methods for calculating electronically excited states for both molecules and gas-surface systems. Further, connections are being sought to dynamical theories to allow first-principles predictions of energy flow in, and the chemical reactivity of, such excited states. %%% In this study supported by the NSF Young Investigator Awards Program new theoretical and computational methods are being developed for describing the excited electronic states and the chemical reactivity of molecules in the gas phase or on surfaces.

这项研究在理论和计算化学 化学部的计划是通过NSF的支持 青年研究者奖励计划，并涉及制定 和实施新的电子结构方法， 计算两种分子的电子激发态 和气体表面系统。 此外，正在寻找联系 到动力学理论， 能量流入，以及这种激发的化学反应性 states. %%% 在这项由NSF青年研究者奖资助的研究中， 新的理论和计算方法正在 开发用于描述激发电子态和 分子在气相中的化学反应性或 表面。