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Vibrational Potential Energy Surfaces in Excited Electronic Singlet and Triplet States

激发电子单重态和三重态的振动势能面

基本信息

批准号：
9122109
负责人：
Jaan Laane
金额：
$ 35.75万
依托单位：
Texas A&M Research Foundation
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1992
资助国家：
美国
起止时间：
1992-01-15 至 1995-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9122109&HistoricalAwards=false
关键词：
Vibrational Potential Energy Surfaces Excited

项目摘要

In this project in the Physical Chemistry Program of the Chemistry Division, Professor Jaan Laane of Texas A. and M. University will study vibrational potential energy surfaces in electronically excited states of molecules in a supersonically cooled jet. Fluorescence excitation spectra and sensitized phosphorescence excitation spectra will be recorded for four-, five-, and six-membered ring compounds as well as for various carbonyl and aromatic molecules. A comparison with potential functions and conformations for ground singlet and excited singlet and triplet states will be made. Ab initio calculations will also be carried out to help provide a better theoretical basis for understanding the changes resulting from electronic excitation. %%% The study of large-amplitude vibrational motions of non-rigid molecules provides information about the forces and energies which govern the conformational changes in these floppy molecules, that is, the changes from one "stable" structure to another "stable" structure. This information can be described by a mathematical function called a potential energy surface. Information about the rate at which one structure will convert to another and back again is also provided by such studies. This project will gather information about potential energy surfaces of several types of non-rigid ring molecules, emphasizing the changes in the surfaces that occur when the molecule is supplied enough energy to excite an electron to higher energy states. Calculations will also be carried out to provide a theoretical basis for understanding the structural and potential energy changes resulting from electronic excitation.

在这个项目中的物理化学计划的化学部，教授Jaan Laane得克萨斯州A。和M. 大学将研究振动势能面，超声波中分子的电子激发态冷却喷气机荧光激发光谱和敏化磷光激发光谱将被记录为四个，五元和六元环化合物以及各种羰基和芳族分子。与潜力的比较基态单线态和激发态的函数和构象将产生单重态和三重态。从头算还将进行计算，以帮助提供更好的理解变化的理论基础电子激励 %%% 非刚体大振幅振动的研究分子提供了力和能量的信息控制着这些松软的分子，也就是说，从一个“稳定”的结构到另一个“稳定”的结构。这些信息可以描述为一个叫做势能面的数学函数。有关一个结构转换速率的信息从一个到另一个再回到另一个也是由这些研究提供的。这个项目将收集关于势能的信息几种类型的非刚性环分子的表面，强调了在表面发生的变化时，分子被提供足够的能量来激发电子，更高的能量状态。还将进行计算，为理解结构提供了理论基础以及由电子引起的势能变化激发