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

Bala Ramachandran是由理论和计算化学计划资助的，研究氧、氢和氯三原子系统最低单重态势能面上的反应、异构化和光吸收动力学。他将从从头算电子结构计算中拟合三原子势能面，使用量子波包来研究各种反应的动力学，并计算稳定物种的振动-转动光谱。这一研究领域将通过解释和预测重要大气物种的光谱特征，补充与平流层臭氧化学有关的实验研究。正在研究的特定系统也因其表现出的动态现象的丰富性和多样性而引起人们的兴趣。

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.