CAREER: Theoretical Investigation of Non-adiabatic Chemical Dynamics in Solution

职业：溶液中非绝热化学动力学的理论研究

• 批准号: 0094012
• 负责人: Oleg Prezhdo
• 金额: $ 44.7万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-02-15 至 2007-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0094012&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Investigation; Non; adiabatic

Oleg Prezhdo of the University of Washington is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop and employ nonadiabatic molecular dynamics to study differences in chemical reactivity between gas- and solution-phase due to nonradiative relaxation. Applications include the photoisomerization and cyclization of cis-stilbene, and the photochemistry of chlorine dioxide relevant to stratospheric ozone depletion. As part of his education plan, Prezhdo will equip undergraduate physical chemistry courses with lecture templates and computational exercises in statistical mechanics, develop a graduate-level special topics class, and collaborate with Eastern European universities on distance learning. Molecular mechanisms of energy flow associated with chemical events in solution will be investigated by theoretical methods developed to treat condensed phase simulations. These studies will reveal the importance of quantum dynamical effects in processes of relevance to materials and biochemistry. This research is closely aligned with complementary educational activities including course development and international cooperation.

华盛顿大学的奥列格·普雷日多 (Oleg Prezhdo) 得到了理论和计算化学项目的职业资助，用于开发和利用非绝热分子动力学来研究非辐射弛豫导致的气相和溶液相之间化学反应性的差异。 应用包括顺式二苯乙烯的光异构化和环化，以及与平流层臭氧消耗相关的二氧化氯的光化学。 作为其教育计划的一部分，普雷日多将为本科生物理化学课程配备统计力学的讲座模板和计算练习，开发研究生水平的专题课程，并与东欧大学合作进行远程学习。将通过为处理凝聚相模拟而开发的理论方法来研究与溶液中的化学事件相关的能量流的分子机制。 这些研究将揭示量子动力学效应在材料和生物化学相关过程中的重要性。 这项研究与课程开发和国际合作等补充教育活动密切相关。