Reaction, Isomerization, and Photoabsorption Dynamics of theHOCl Molecular System in the Ground Singlet State

HOCl分子体系基单线态的反应、异构化和光吸收动力学

• 批准号: 9712764
• 负责人: Bala Ramachandran
• 金额: $ 11.32万
• 依托单位: Louisiana Tech University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-12-15 至 2000-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9712764&HistoricalAwards=false
• 关键词: Reaction; Isomerization; Photoabsorption; Dynamics; theHOCl

Bala Ramachandran is supported by a grant from the Theoretical and Computational Chemistry Program to study the reactions, isomerizations, and photoabsorption dynamics on the lowest singlet potential energy surface of the three-atom system oxygen, hydrogen, and chlorine. He will fit the three-atom potential energy surface from ab initio electronic structure calculations, use quantum wavepackets to study the dynamics of various reactions, and calculate the vibrational-rotational spectra of the stable species. This area of research will complement experimental studies relevant to the chemistry of stratospheric ozone by interpreting and predicting spectroscopic signatures of important atmospheric species. The particular system under study is also of interest due to the richness and diversity of the dynamical phenonmena that it exhibits.

巴拉·拉马钱德兰得到了理论和 计算化学程序，研究反应，异构化， 最低单重态势能的光吸收动力学 表面的三个原子系统的氧，氢，氯。 他将 从从头算电子学出发拟合三原子势能面 结构计算，使用量子波包来研究 各种反应，并计算振动-转动光谱 稳定的物种。 这一研究领域将补充相关的实验研究， 解释和预测平流层臭氧的化学性质 重要大气物种的光谱特征。 的 研究中的特定系统也很有趣，因为它的丰富性和 它所表现出的动力学现象的多样性。