Theoretical Studies of Vibrations and Dynamics of Unusual Molecules

化学系的理论与计算化学项目正在支持埃默里大学的一个研究项目，该项目由Joel M. Bowman教授负责，他正在对不寻常分子的振动能量进行精确计算，包括像NeOH和NeCN这样的开壳复合物，电子激发复合物，以及重-轻-重反应体系，如IHI和BrHI。同时获得了动力学和光谱信息。通过计算分子势能面和振动力场，现在有了一种新的方法来理解结合分子和控制分子柔韧性的力。在这个项目中，鲍曼教授正在应用这项技术来研究一些具有不同寻常结构和动态特性的简单分子。

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.