Molecular Collision Theory

在化学系理论和计算计划的这个项目中，Secrest教授将开发和应用新的理论方法来描述分子在相互碰撞时如何改变它们的旋转和振动方式。PI将通过改进耦合状态和无限级突然近似，开发出涉及氢同位素以外的分子碰撞中存在的旋转通道的高精度表示。他还将研究寻找适当的模式结构来表示振动自由度的新方法。

In this project in the Theoretical and Computational Program of the Chemistry Division, Professor Secrest will develop and apply new theoretical methods to describe how molecules change the way in which they rotate and vibrate upon collidng with each other. The PI will develop highly accurate representations for the rotational channels which are present in a collision involving molecules other than isotopes of hydrogen, by improving the coupled states and infinite order sudden approximations. He will also investigate new approaches for finding the proper mode structure for representing the vibrational degrees of freedom.