New Methods in Spectroscopy and Dynamics of Molecules

光谱学和分子动力学的新方法

• 批准号: 9014555
• 负责人: Eric Heller
• 金额: $ 37.68万
• 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: 1990
• 资助国家: 美国
• 起止时间: 1990-12-01 至 1994-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9014555&HistoricalAwards=false
• 关键词: New; Methods; Spectroscopy; Dynamics; Molecules

Professor Eric Heller is supported by a grant from the Theoretical and Computational Chemistry Program to perform research in the area of molecular spectroscopy and dynamics. This theoretical research will have a major impact on furthering our fundamental understanding of molecular processes involved in chemical reactions. Several distinct but interrelated lines of research in the areas of time dependent quantum mechanics, semiclassical methods, molecular spectrosocpy, and quantum chaology will be explored. A new and very fast quantum propagation method will be developed. A basis set technique for treating high energy anharmonic dynamics will be studied. New methods in theory of radiationless transitions will be developed which allow classical trajectories to be used with greater accuracy. Deep tunneling matrix elements in intersystem crossing and nonvertical spectroscopy will be analyzed as potential semiclassical phase space tools. The spectra of highly anharmonic and possibly classically chaotic molecules, for example the full SEP spectrum of acetylene, will be studied in light of the time dependent wavepacket picture of electronic spectroscopy. The theory of scars in eigenstates will be extended to include nonlinear dynamics. The Raman spectra and dynamics of multi-chromophore molecules will also be studied.

Eric Heller 教授得到理论和计算化学项目的资助，在分子光谱和动力学领域进行研究。 这项理论研究将对进一步加深我们对化学反应中分子过程的基本理解产生重大影响。 将探索与时间相关的量子力学、半经典方法、分子光谱学和量子混沌学领域的几个不同但相互关联的研究方向。 将开发一种新的、非常快的量子传播方法。 将研究用于处理高能非简谐动力学的基础组技术。 将开发无辐射跃迁理论的新方法，使经典轨迹的使用更加准确。 系间穿越和非垂直光谱中的深层隧道矩阵元素将作为潜在的半经典相空间工具进行分析。 高度非谐和可能经典混沌分子的光谱，例如乙炔的完整 SEP 光谱，将根据电子光谱的时间相关波包图进行研究。 本征态疤痕理论将扩展到包括非线性动力学。 还将研究多发色团分子的拉曼光谱和动力学。