Molecular Collision Theory

在这个项目的理论和计算程序， 在化学系，Secrest教授将开发和 应用新的理论方法来描述分子如何变化 它们在碰撞时旋转和振动的方式 对方. PI将开发高度准确的表示， 在碰撞中出现的旋转通道， 氢同位素以外的分子，通过改善 耦合态和无限阶突跃近似。 他 还将研究新的方法， 模式结构，用于表示 自由

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.