Theoretical Studies of Vibrations and Dynamics of Unusual Molecules

理论与计算化学专业 化学部门正在支持埃默里大学的一个研究项目 在Joel M.鲍曼在 他正在精确计算 不寻常分子的能量，包括开壳复合物 例如NeOH和NeCN，电子激发的络合物， 重-轻-重反应体系，如IHI和BrHI。 两 获得动力学和光谱信息。 %%% 一种新的方法来理解结合分子的力 并控制其灵活性，现在可以通过 分子势能面的计算 和振动力场 在这个项目中，鲍曼教授是 应用这种技术来研究一些简单的分子 具有不寻常的结构和动力学特征。

The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting a research project at Emory University under the supervision of Professor Joel M. Bowman in which he is doing accurate calculations of the vibrational energies of unusual molecules, including open-shell complexes such as NeOH and NeCN, electronically excited complexes, and heavy-light-heavy reactive systems such as IHI and BrHI. Both dynamical and spectroscopic information is being obtained. %%% A new approach to understanding the forces which bind molecules and control their flexibility is now available through the computational evaluation of molecular potential energy surfaces and vibrational force fields. In this project, Prof. Bowman is applying this technique to study a number of simple molecules with unusual structural and dynamic characteristics.